Crystallography Open Database

Information card for entry 8103283

Preview

Coordinates	8103283.cif
External links	PubChem

Structure parameters

Formula	C14 H12 N2
Calculated formula	C14 H12 N2
SMILES	c1(c2c(cccc2)C)[nH]c2c(cccc2)n1
Title of publication	Crystal structure of 2-o-tolyl-1H-benzo[d]imidazole, C14H12N2
Authors of publication	Zhao-Hao Li; Li-Ping Xue
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	1
Pages of publication	71
a	8.8792 ± 0.0007 Å
b	8.8792 ± 0.0007 Å
c	14.391 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1134.6 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0775
Weighted residual factors for all reflections included in the refinement	0.0875
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
301880 (current)	2025-08-23	Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure.	8103283.cif
183086	2016-05-23	cif/8 Fixing Z value and formulae for a couple of files	8103283.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8103283.cif
52248	2012-04-09	../uploads/cif-deposit/cod/cif Adding structures of 8103283 via cif-deposit CGI script.	8103283.cif