Crystallography Open Database

Information card for entry 8102552

Preview

Coordinates	8102552.cif
External links	ChemSpider

Structure parameters

Chemical name	3-Pyrid-4-yibenzoic acid, C~12~H~9~NO~2~
Formula	C12 H9 N O2
Calculated formula	C12 H9 N O2
SMILES	c1(cc(ccc1)c1ccncc1)C(=O)O
Title of publication	Crystal structure of 3-pyrid-4-ylbenzoic acid, C12H9NO2
Authors of publication	Feng-Xing Niu; Ji-Wu Wang; Xiang-Yang Hou; Yuan-Yuan Lian; Long Tang; Zhu-Lian Zhang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2009
Journal volume	224
Journal issue	4
Pages of publication	539
a	13.828 ± 0.002 Å
b	7.0102 ± 0.0012 Å
c	19.472 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1887.6 ± 0.5 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0649
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8102552.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.	8102552.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102552.cif
13291	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102552 via cif-deposit CGI script.	8102552.cif