Crystallography Open Database

Information card for entry 1519948

1519947 << 1519948 >> 1519949

Preview

Coordinates	1519948.cif
External links	PubChem

Structure parameters

Chemical name	2-Methylimidazole
Formula	C4 H6 N2
Calculated formula	C4 H6 N2
SMILES	c1(C)[nH]ccn1
Title of publication	2-Methylimidazole - C4H6N2
Authors of publication	Callear, Samantha K.; Hursthouse, Michael B.
Journal of publication	Crystal Structure Report Archive
Year of publication	2008
Pages of publication	549
a	6.0084 ± 0.0008 Å
b	8.1526 ± 0.0013 Å
c	9.6903 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	474.67 ± 0.12 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0728
Residual factor for significantly intense reflections	0.0534
Weighted residual factors for significantly intense reflections	0.1264
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.196
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1519948.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1519948.cif
137332	2015-05-26	cif/ Adding structures of 1519948 via cif-deposit CGI script.	1519948.cif