Crystallography Open Database

Information card for entry 4507889

Preview

Coordinates	4507889.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 N2 O
Calculated formula	C17 H14 N2 O
Title of publication	Solid-State N‒H···O/O‒H···N Tautomerism in Resonance-Assisted 1-(Arylazo)-2-Naphthols and Its Through-Spaceπ* ←πPerturbation in TCNQ Cocrystals. A Variable-Temperature X-ray Crystal Study
Authors of publication	Gilli, Gastone; Bertolasi, Valerio; Gilli, Paola
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	8
Pages of publication	3308
a	4.7492 ± 0.0001 Å
b	9.621 ± 0.0003 Å
c	14.3919 ± 0.0005 Å
α	90°
β	98.2103 ± 0.0011°
γ	90°
Cell volume	650.86 ± 0.03 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.1004
Weighted residual factors for all reflections included in the refinement	0.1061
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
179614 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/78.	4507889.cif
87752	2013-08-27	cif/ Adding structures of 4507887, 4507888, 4507889, 4507890, 4507891, 4507892, 4507893, 4507894, 4507895, 4507896, 4507897, 4507898, 4507899, 4507900, 4507901, 4507902, 4507903, 4507904 via cif-deposit CGI script.	4507889.cif