Imidazole

(Last updated May 2026)

Embedded image

Figure . The molecular diagram of Imidazole.

CSP studies

REFCODE	IMAZOL
Formula	C3 H4 N2
Common Name	Imidazole
IUPAC Systematic Name	Imidazole
Other Names
CSD Refcodes	IMAZOL06, IMAZOL25

Search Identifier	A
Scientist	Antonio Torrisi
Date	2004
Publication	Price, S. L., Patel, B., Pridhanani-Jethani, P., Torrisi, A., Trans. ACA, 39(2), 1-12 (2004)
Energy model	1
Study_ID	0
Programs	MOLPAK, DMAREL (3.0)
Location on S Drive	\\CHEMISTRY_CPOSS\\0-EarlySearches\\home\\louise_price.eminerals\\imidazole
Potential Description	DMA + FIT
Intramolecular Description	MP2/6-31G(d,p)

Embedded image

Figure . Crystal energy landscape of Imidazole from previous work.

CSD structures (CSD version 6.01 with Feb 2026 update)

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

REFCODE	space group	Z’	a / Å	b / Å	c / Å	α / °	β / °	γ / °	density / g cm^-3	Form
IMAZOL01	P21/c	1.0	7.582	5.371	9.79000	90.0	61.020000	90.0	1.2965	alpha polymorph
IMAZOL02	P21/c	1.0	7.746	5.447	9.75	90.0	117.5	90.0	1.2392	alpha polymorph
IMAZOL03	P21/n	1.0	7.583	5.37400	9.02700	90.0	108.71000	90.0	1.2977	alpha polymorph
IMAZOL04	P21/c	1.0	7.582	5.371	9.79000	90.0	118.98	90.0	1.2965	alpha polymorph
IMAZOL06	P21/c	1.0	7.569	5.36600	9.785	90.0	119.08	90.0	1.3018	alpha polymorph
IMAZOL10	P21/c	1.0	7.7	5.43	9.73	90.0	117.33	90.0	1.2511	alpha polymorph
IMAZOL13	P21/c	1.0	7.732	5.458	9.779	90.0	117.26	90.0	1.2325	alpha polymorph
IMAZOL14	P21/n	1.0	7.604	5.383	9.05600	90.0	108.876	90.0	1.2891	alpha polymorph
IMAZOL15	P21/c	1.0	7.68	5.37900	9.773	90.0	118.29000	90.0	1.2719	alpha polymorph
IMAZOL16	P21/c	1.0	7.577	5.282	9.727	90.0	119.64000	90.0	1.3364	alpha polymorph
IMAZOL17	P21/c	1.0	7.503	5.202	9.688	90.0	120.54	90.0	1.3884	alpha polymorph
IMAZOL18	P21/c	1.0	7.44	5.127	9.646	90.0	121.30000	90.0	1.4382	alpha polymorph
IMAZOL19	P21/c	1.0	7.41400	5.091	9.618	90.0	121.75000	90.0	1.4647	alpha polymorph
IMAZOL20	P21/c	1.0	7.36	5.035	9.574	90.0	122.25	90.0	1.5069	alpha polymorph
IMAZOL21	P21/c	1.0	7.32600	4.997	9.55600	90.0	122.68	90.0	1.5356	alpha polymorph
IMAZOL22	Aba2	1.0	14.25	8.623	5.399	90.0	90.0	90.0	1.3631	beta polymorph
IMAZOL23	Aba2	1.0	13.914	8.603	5.335	90.0	90.0	90.0	1.4161	beta polymorph
IMAZOL24	Aba2	1.0	13.875	8.675	5.301	90.0	90.0	90.0	1.4173	beta polymorph
IMAZOL25	Aba2	1.0	13.878	8.648	5.284	90.0	90.0	90.0	1.4260	beta polymorph
IMAZOL26	Aba2	1.0	13.817	8.624	5.287	90.0	90.0	90.0	1.4355	beta polymorph
IMAZOL27	Aba2	1.0	13.772	8.634	5.26800	90.0	90.0	90.0	1.4437	beta polymorph
IMAZOL28	Aba2	1.0	13.773	8.635	5.2607	90.0	90.0	90.0	1.4454	beta polymorph
IMAZOL29	Aba2	1.0	13.691	8.609	5.263	90.0	90.0	90.0	1.4578	beta polymorph
IMAZOL30	Aba2	1.0	13.61	8.624	5.242	90.0	90.0	90.0	1.4698	beta polymorph
IMAZOL31	Aba2	1.0	13.308	8.581	5.15	90.0	90.0	90.0	1.5377	beta polymorph
IMAZOL32	Aba2	1.0	13.175	8.555	5.126	90.0	90.0	90.0	1.5652	beta polymorph
IMAZOL33	Aba2	1.0	13.074	8.521	5.102	90.0	90.0	90.0	1.5911	beta polymorph
IMAZOL34	P21/n	1.0	7.72950	5.4413	9.25940	90.0	110.54100	90.0	1.2399	alpha polymorph
IMAZOL35	P21/n	1.0	7.7485	5.46010	9.29520	90.0	110.648	90.0	1.2287	alpha polymorph
IMAZOL36	P21/n	1.0	7.7251	5.445	9.2599	90.0	110.556	90.0	1.2398	alpha polymorph

Table . Experimental information for CSD entries for Imidazole.

REFCODE	space group	R factor	T / K	Year	Comments
IMAZOL01	P21/c	11.20	None	1966	10.1107/S0365110X66001853
IMAZOL02	P21/c	10.0	None	1971	None
IMAZOL03	P21/n	6.810	at 173 K	1999	None
IMAZOL04	P21/c	7.4	at -150 deg.C	1977	neutron, 10.1107/S0567740877008954
IMAZOL06	P21/c	2.6	at 103 K	1979	neutron, 10.1107/S0567740879004441
IMAZOL10	P21/c	6.4	None	1969	None
IMAZOL13	P21/c	4.600	None	1977	neutron, 10.1107/S0567740877008954
IMAZOL14	P21/n	3.9	at 173 K	2008	None
IMAZOL15	P21/c	8.2	at 293 K	2012	at 0.15 GPa, 10.1021/cg300852t
IMAZOL16	P21/c	6.55	at 293 K	2012	at 0.5 GPa, 10.1021/cg300852t
IMAZOL17	P21/c	5.75	at 293 K	2012	at 0.94 GPa, 10.1021/cg300852t
IMAZOL18	P21/c	4.850	at 293 K	2012	at 1.41 GPa, 10.1021/cg300852t
IMAZOL19	P21/c	3.36	at 293 K	2012	at 1.6 GPa, 10.1021/cg300852t
IMAZOL20	P21/c	4.29	at 293 K	2012	at 2.24 GPa, 10.1021/cg300852t
IMAZOL21	P21/c	7.32	at 293 K	2012	at 2.7 GPa, 10.1021/cg300852t
IMAZOL22	Aba2	6.99	at 293 K	2012	at 0.5 GPa, 10.1021/cg300852t
IMAZOL23	Aba2	5.82	at 293 K	2012	at 0.8 GPa, 10.1021/cg300852t
IMAZOL24	Aba2	5.71	at 293 K	2012	at 0.8 GPa, 10.1021/cg300852t
IMAZOL25	Aba2	4.95	at 293 K	2012	at 0.9 GPa, 10.1021/cg300852t
IMAZOL26	Aba2	5.92	at 293 K	2012	at 1.11 GPa, 10.1021/cg300852t
IMAZOL27	Aba2	6.28	at 293 K	2012	at 1.2 GPa, 10.1021/cg300852t
IMAZOL28	Aba2	5.99	at 353 K	2012	at 1.2 GPa, 10.1021/cg300852t
IMAZOL29	Aba2	5.810	at 293 K	2012	at 1.4 GPa, 10.1021/cg300852t
IMAZOL30	Aba2	9.42	at 293 K	2012	at 1.6 GPa, 10.1021/cg300852t
IMAZOL31	Aba2	8.56	at 293 K	2012	at 2.5 GPa, 10.1021/cg300852t
IMAZOL32	Aba2	7.98	at 293 K	2012	at 3.0 GPa, 10.1021/cg300852t
IMAZOL33	Aba2	7.3	at 293 K	2012	at 3.35 GPa, 10.1021/cg300852t
IMAZOL34	P21/n	4.02	295 K	2021	None
IMAZOL35	P21/n	4.22	296.1 K	2024	None
IMAZOL36	P21/n	6.08	299.3 K	2024	10.1016/j.optmat.2024.115964

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

Other notes

Dataset downloads

1.ImidazoleA_MOLPAK.zip