Crystallography Open Database

Information card for entry 8103118

Preview

Coordinates	8103118.cif

Structure parameters

Chemical name	2-Chloro-5-fluoro-N-(4-fluorophenyl)benzamide, C~13~H~8~ClF~2~NO
Formula	C13 H8 Cl F2 N O
Calculated formula	C13 H8 Cl F2 N O
SMILES	Clc1c(C(=O)Nc2ccc(F)cc2)cc(F)cc1
Title of publication	Crystal structure of 2-chloro-5-fluoro-N-(4-fluorophenyl)benzamide, C13H8ClF2NO
Authors of publication	Qin Huang; Chuang Zhang; Xiaoping Rao; Li-Hong Diao
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2011
Journal volume	226
Journal issue	1
Pages of publication	145
a	5.0624 ± 0.0007 Å
b	8.6997 ± 0.0008 Å
c	13.5339 ± 0.0013 Å
α	77.524 ± 0.001°
β	87.022 ± 0.002°
γ	84.251 ± 0.002°
Cell volume	578.77 ± 0.11 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0656
Residual factor for significantly intense reflections	0.0509
Weighted residual factors for significantly intense reflections	0.1514
Weighted residual factors for all reflections included in the refinement	0.1623
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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.	8103118.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8103118.cif
29065	2011-11-02	../uploads/cif-deposit/cod/cif Adding structures of 8103118 via cif-deposit CGI script.	8103118.cif