Crystallography Open Database

Information card for entry 4115259

Preview

Coordinates	4115259.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1Z)-naphthalene-1,2-dione 1-[(4-fluorophenyl)hydrazone]
Formula	C16 H11 F N2 O
Calculated formula	C16 H11 F N2 O
Title of publication	The Nature of Solid-State N-H...O/O-H...N Tautomeric Competition in Resonant Systems. Intramolecular Proton Transfer in Low-Barrier Hydrogen Bonds Formed by the ...OC-CN-NH... <‒> ...HO-CC-NN... Ketohydrazone-Azoenol System. A Variable-Temperature X-ray Crystallographic and DFT Computational Study
Authors of publication	Paola Gilli; Valerio Bertolasi; Loretta Pretto; Antonín Lyčka; Gastone Gilli
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	13554 - 13567
a	3.9237 ± 0.0001 Å
b	27.1083 ± 0.0008 Å
c	11.669 ± 0.0002 Å
α	90°
β	97.52 ± 0.0013°
γ	90°
Cell volume	1230.5 ± 0.05 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 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	0.0599
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1012
Weighted residual factors for all reflections included in the refinement	0.1139
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178923 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/52.	4115259.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115259.cif
68712	2012-11-20	cif/ Adding structures of 4115259 via cif-deposit CGI script.	4115259.cif