Crystallography Open Database

Information card for entry 4111582

Preview

Coordinates	4111582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 Cl N2 O
Calculated formula	C16 H11 Cl N2 O
Title of publication	Variable-Temperature X-ray Crystallographic and DFT Computational Study of the NH...O/N...HO Tautomeric Competition in 1-(Arylazo)-2-naphthols. Outline of a Transiton-State Hydrogen-Bond Theory
Authors of publication	Paola Gilli; Valerio Bertolasi; Loretta Pretto; Liudmil Antonov; Gastone Gilli
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	4943 - 4953
a	12.9684 ± 0.0003 Å
b	3.8649 ± 0.0001 Å
c	25.7294 ± 0.0007 Å
α	90°
β	91.476 ± 0.001°
γ	90°
Cell volume	1289.17 ± 0.06 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	0.0897
Residual factor for significantly intense reflections	0.0432
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.1128
Goodness-of-fit parameter for all reflections included in the refinement	1.126
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
178886 (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 4/11/15.	4111582.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111582.cif
63183	2012-07-19	cif/ Adding structures of 4111582 via cif-deposit CGI script.	4111582.cif