Pyrene

(Last updated May 2026)

Embedded image

Figure . The molecular diagram of Pyrene.

CSP studies

REFCODE	PYRENE
Formula	C16 H10
Common Name	Pyrene
IUPAC Systematic Name	Pyrene
Other Names
CSD Refcodes	PYRENE11, PYRENE06, PYRENE08, PYRENE24, PYRENE29

Search Identifier	A
Scientist	Panos Karamertzanis
Date	2009
Publication	Friscic T, Lancaster RW, Fabian L, Karamertzanis PG PNAS 2010, 107 (30), 13216-13221 DOI: Open paper (10.1073/pnas.0915142107)
Energy model	2
Study_ID	10
Programs	Study_ID=20, CrystalOptimizer, DMACRYS (2.0.1)
Location on S Drive	\\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\Steroids\\pyrene\\dmaflex
Potential Description	CrystalOptimizer with 13 torsion angles optimised. FIT potential and B3LYP inter and intra levels.
Intramolecular Description	B3LYP
Energy model	1
Study_ID	20
Programs	Rigid CrystalPredictor, DMACRYS (2.0.1)
Location on S Drive	\\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\Steroids\\pyrene\\rigid
Potential Description	B3LYP DMA + FIT potential.
Intramolecular Description	B3LYP

Embedded image

Figure . Crystal energy landscape of Pyrene from previous work.

CSD structures (CSD version 6.01 with Feb 2026 update)

Form I and II are very similar. They overlay with default options, so we don’t expect to see both in the search.

Table . Crystallographic information for CSD entries for Pyrene. Different polymorphs are coloured differently.

REFCODE	space group	Z’	a / Å	b / Å	c / Å	α / °	β / °	γ / °	density / g cm^-3	Form
DAFPOU	P21/c	1	8.1431	9.8639	12.1136	90	96.484	90	1.39	II
PYRENE	P21/a	1	13.649	9.256	8.47	90	100.28	90	1.276	I
PYRENE01	P21/a	1	13.649	9.253	8.47	90	100.28	90	1.276	I
PYRENE02	P21/a	1	13.649	9.256	8.47	90	100.28	90	1.276	I
PYRENE03	P21/a	1	13.532	9.159	8.387	90	100.25	90	1.313	I
PYRENE04	P21/a	1	13.667	9.267	8.479	90	100.25	90	1.271	I
PYRENE05	P21/a	1	13.644	9.255	8.469	90	100.27	90	1.277	I
PYRENE06	P21/a	1.0	12.3026	9.98788	8.22064	90.0	96.4046	90.0	1.3382	II
PYRENE07	P21/a	1	12.358	10.02	8.26	90	96.48	90	1.322	II
PYRENE08	P21/a	0.5	15.35	3.852	8.65	90	103.3	90	1.35	III
PYRENE09	P21/a	0.5	15.309	3.8375	8.3341	90	102.606	90	1.406	III
PYRENE10	P21/c	1	8.374	9.144	13.502	90	100.245	90	1.32	I
PYRENE11	P21/c	1	8.3726	9.1301	13.5283	90	100.281	90	1.32	I
PYRENE12	P21/c	1	8.463	9.252	13.644	90	100.33	90	1.278	I
PYRENE13	P21/c	1	8.3688	9.14	13.487	90	100.234	90	1.323	I
PYRENE14	P21/a	1	13.651	9.257	8.472	90	100.292	90	1.275	I
PYRENE15	P21/c	1	8.4032	9.1686	13.5345	90	100.317	90	1.309	I
PYRENE16	P21/c	1	8.478	9.2652	13.655	90	100.31	90	1.273	I
PYRENE17	P21/c	1	8.41463	9.17935	13.5575	90	100.3116	90	1.304	I
PYRENE18	P21/c	1	8.4826	9.2796	13.638	90	100.473	90	1.273	I
PYRENE19	P21/c	1	8.4679	9.2573	13.6511	90	100.256	90	1.276	I
PYRENE20	P21/c	1	8.5	9.3	13.6	90	100.3	90	1.27	I
PYRENE21	P21/c	1	7.0174	5.645	15.3477	90	100.363	90	2.246	V
PYRENE22	P21/c	1	6.9711	5.541	15.2471	90	100.349	90	2.319	V
PYRENE23	P21/c	1	8.0322	9.7422	11.8112	90	96.074	90	1.462	II
PYRENE24	P-1	2	7.593	10.223	11.192	92.536	95.04	91.21	1.554	IV
PYRENE25	P-1	2	7.477	10.07	10.879	92.434	94.73	90.86	1.647	IV
PYRENE26	P21/c	1	7.45	6.4503	16.096	90	100.65	90	1.767	V
PYRENE27	P21/c	1	7.345	6.2802	15.9325	90	100.57	90	1.859	V
PYRENE28	P21/c	1	7.2292	6.0333	15.759	90	100.516	90	1.988	V
PYRENE29	P21/c	1	7.155	5.8939	15.6277	90	100.467	90	2.073	V
PYRENE30	P21/c	1	7.0634	5.7352	15.4503	90	100.395	90	2.182	V

Table . Experimental information for CSD entries for Pyrene.

REFCODE	space group	R factor	T / K	Year	Comments
DAFPOU	P21/c	6.82	293	2024	synchrotron, 0.7 GPa, 10.1038/s42004-024-01294-0
PYRENE	P21/a	11	295	1965	10.1107/S0365110X65001494
PYRENE01	P21/a	4.4	295	1970	None
PYRENE02	P21/a	3.2	295	1972	neutron, 10.1107/S0567740872007319
PYRENE03	P21/a	6.3	113	1978	10.1107/S0567740878005312
PYRENE04	P21/a	0	295	1978
PYRENE05	P21/a	0	295	1981
PYRENE06	P21/a	2.69	at 4.2 K	1996	10.1016/0009-2614(96)00670-7
PYRENE07	P21/a	5.15	93	2000	10.1016/S0022-2860(99)00280-X
PYRENE08	P21/a	11.82	298	2006	0.3 GPa, 10.1107/S0108768106026814
PYRENE09	P21/a	13.36	298	2006	0.5 GPa, 10.1107/S0108768106026814
PYRENE10	P21/c	4.13	90	2016	10.1002/chem.201602188
PYRENE11	P21/c	4.08	100	2020	10.1039/D0QM00229A
PYRENE12	P21/c	4.23	293	2018	10.1002/adom.201800198
PYRENE13	P21/c	4.6	110	2015	10.1021/acs.cgd.5b00844
PYRENE14	P21/a	0	0	2001
PYRENE15	P21/c	3.85	293	2023	None
PYRENE16	P21/c	4.86	293	2024	synchrotron, 10.1038/s42004-024-01294-0
PYRENE17	P21/c	3.77	170	2025	10.1002/anie.202417868
PYRENE18	P21/c	6.27	293	2025	10.1016/j.xinn.2025.100884
PYRENE19	P21/c	5.64	293	2025	10.1002/adma.202419981
PYRENE20	P21/c	24.33	298	2025	electron diffraction, 10.1107/S1600576725009823
PYRENE21	P21/c	13.62	293	2024	synchrotron, 10.1038/s42004-024-01294-0
PYRENE22	P21/c	16.55	293	2024	synchrotron, 10.1038/s42004-024-01294-0
PYRENE23	P21/c	6.14	293	2024	synchrotron, 1.4 GPa, 10.1038/s42004-024-01294-0
PYRENE24	P-1	9.77	293	2024	synchrotron, 2.7 GPa, 10.1038/s42004-024-01294-0
PYRENE25	P-1	13.41	293	2024	synchrotron, 4.3 GPa, 10.1038/s42004-024-01294-0
PYRENE26	P21/c	8.65	293	2024	synchrotron, 7.3 GPa, 10.1038/s42004-024-01294-0
PYRENE27	P21/c	11.66	293	2024	synchrotron, 9.5 GPa, 10.1038/s42004-024-01294-0
PYRENE28	P21/c	7.78	293	2024	synchrotron, 15.4 GPa, 10.1038/s42004-024-01294-0
PYRENE29	P21/c	7.55	293	2024	synchrotron, 20.2 GPa, 10.1038/s42004-024-01294-0
PYRENE30	P21/c	13.56	293	2024	synchrotron, 25.2 GPa, 10.1038/s42004-024-01294-0

Make this table include whether polymorphs are solution-grown, sublimation grown, templated or otherwise. Add references.

Pyrene

CSP studies

CSD structures (CSD version 6.01 with Feb 2026 update)

Other notes

Dataset downloads