Crystallography Open Database

Information card for entry 4115260

Preview

Coordinates	4115260.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(1Z)-naphtthalene-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	3.9825 ± 0.0001 Å
b	27.1459 ± 0.001 Å
c	11.6686 ± 0.0004 Å
α	90°
β	97.598 ± 0.002°
γ	90°
Cell volume	1250.4 ± 0.07 Å³
Cell temperature	295 K
Ambient diffraction temperature	295 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	0.0695
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1096
Weighted residual factors for all reflections included in the refinement	0.1253
Goodness-of-fit parameter for all reflections included in the refinement	1.124
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.	4115260.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115260.cif
68713	2012-11-20	cif/ Adding structures of 4115260 via cif-deposit CGI script.	4115260.cif