Crystallography Open Database

Information card for entry 4028411

Preview

Coordinates	4028411.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	1-chlorobenzimidazole
Formula	C7 H6 Cl N2
Calculated formula	C7 H6 Cl N2
SMILES	Cln1cnc2c1cccc2
Title of publication	Chlorotropy of 1-Chlorobenzimidazole
Authors of publication	Michael De Rosa; Nieves Canudas; David Arnold; Hemant Yennawar
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	7264 - 7267
a	6.222 ± 0.0018 Å
b	13.361 ± 0.004 Å
c	8.492 ± 0.003 Å
α	90°
β	109.283 ± 0.005°
γ	90°
Cell volume	666.4 ± 0.4 Å³
Cell temperature	158 ± 2 K
Ambient diffraction temperature	158 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0483
Residual factor for significantly intense reflections	0.0429
Weighted residual factors for significantly intense reflections	0.1118
Weighted residual factors for all reflections included in the refinement	0.1158
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
288041 (current)	2023-12-05	cif/4/02/84/ Added the '_chemical_name_systematic' data item and marked the entry as having issues.	4028411.cif
178463	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/84.	4028411.cif
94598	2014-01-24	cif/ Adding structures of 4028411 via cif-deposit CGI script.	4028411.cif