Crystallography Open Database

Information card for entry 8103125

Preview

Coordinates	8103125.cif

Structure parameters

Formula	C16 H11 N3 O3
Calculated formula	C16 H11 N3 O3
SMILES	O=C(/C=C/c1cccc(N(=O)=O)c1)c1[nH]c2ccccc2n1
Title of publication	Crystal structure of 1-(1H-benzimidazol-2-yl)-3-(3-nitrophenyl)prop-2-en-1-one, C16H11N3O3
Authors of publication	Yvon Bibila Mayaya Bisseyou; Benoît Guillot; Drissa Sissouma; Claude Lecomte; Jules Tenon Abodou
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	1
Pages of publication	126
a	9.3959 ± 0.0002 Å
b	5.7085 ± 0.0001 Å
c	24.8921 ± 0.0007 Å
α	90°
β	96.885 ± 0.001°
γ	90°
Cell volume	1325.5 ± 0.05 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 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	0.0447
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for all reflections	0.1633
Weighted residual factors for significantly intense reflections	0.1568
Weighted residual factors for all reflections included in the refinement	0.152
Goodness-of-fit parameter for all reflections included in the refinement	1.4341
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
176728 (current)	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.	8103125.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103125.cif
29078	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103125 via cif-deposit CGI script.	8103125.cif