Crystallography Open Database

Information card for entry 4511351

Preview

Coordinates	4511351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H15 F3 N2 O2
Calculated formula	C21 H15 F3 N2 O2
SMILES	O=C(Nc1c(F)c(NC(=O)c2ccccc2F)cc(c1)C)c1ccccc1F
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	4.8304 ± 0.0009 Å
b	12.954 ± 0.003 Å
c	14.672 ± 0.003 Å
α	105.165 ± 0.004°
β	90.387 ± 0.004°
γ	97.674 ± 0.004°
Cell volume	877.3 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1104
Residual factor for significantly intense reflections	0.0681
Weighted residual factors for significantly intense reflections	0.1577
Weighted residual factors for all reflections included in the refinement	0.1915
Goodness-of-fit parameter for all reflections included in the refinement	1.092
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.	4511351.cif
116940	2014-06-14	cif/ Adding structures of 4511351 via cif-deposit CGI script.	4511351.cif