Crystallography Open Database

Information card for entry 4511350

Preview

Coordinates	4511350.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H10 F2 N2 O2
Calculated formula	C14 H10 F2 N2 O2
SMILES	c1cc(F)c(C(=O)NNC(=O)c2ccccc2F)cc1
Title of publication	F···H−N and MeO···H−N Hydrogen-Bonding in the Solid States of Aromatic Amides and Hydrazides: A Comparison Study
Authors of publication	Zhu, Yuan-Yuan; Wu, Jing; Li, Chuang; Zhu, Jiang; Hou, Jun-Li; Li, Chang-Zhi; Jiang, Xi-Kui; Li, Zhan-Ting
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	8
Pages of publication	1490
a	4.7817 ± 0.0008 Å
b	6.9484 ± 0.0012 Å
c	18.366 ± 0.003 Å
α	90°
β	93.863 ± 0.003°
γ	90°
Cell volume	608.83 ± 0.18 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
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	0.0588
Residual factor for significantly intense reflections	0.0448
Weighted residual factors for significantly intense reflections	0.1069
Weighted residual factors for all reflections included in the refinement	0.1138
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
179660 (current)	2016-03-24	cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/13.	4511350.cif
116939	2014-06-14	cif/ Adding structures of 4511350 via cif-deposit CGI script.	4511350.cif