Crystallography Open Database

Information card for entry 4111580

Preview

Coordinates	4111580.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	12.9391 ± 0.0003 Å
b	3.8207 ± 0.0001 Å
c	25.7129 ± 0.0006 Å
α	90°
β	91.617 ± 0.001°
γ	90°
Cell volume	1270.65 ± 0.05 Å³
Cell temperature	100 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	0.0634
Residual factor for significantly intense reflections	0.0387
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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.	4111580.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111580.cif
63181	2012-07-19	cif/ Adding structures of 4111580 via cif-deposit CGI script.	4111580.cif