Crystallography Open Database

Information card for entry 4511348

Preview

Coordinates	4511348.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H13 F2 N3 O2
Calculated formula	C19 H13 F2 N3 O2
SMILES	Fc1c(NC(=O)c2nc(ccc2)C(=O)Nc2c(F)cccc2)cccc1
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	14.384 ± 0.005 Å
b	4.9751 ± 0.0016 Å
c	22.709 ± 0.007 Å
α	90°
β	102.085 ± 0.006°
γ	90°
Cell volume	1589.1 ± 0.9 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1067
Residual factor for significantly intense reflections	0.063
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1546
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4511348.cif
116937	2014-06-14	cif/ Adding structures of 4511348 via cif-deposit CGI script.	4511348.cif