Crystallography Open Database

Information card for entry 4507903

Preview

Coordinates	4507903.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H18 N6 O
Calculated formula	C32 H18 N6 O
SMILES	O=C1/C(=N\Nc2cccc3c2cccc3)c2c(C=C1)cccc2.N#CC(=C1C=CC(C=C1)=C(C#N)C#N)C#N
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	17.5156 ± 0.0003 Å
b	8.0097 ± 0.0001 Å
c	18.5347 ± 0.0004 Å
α	90°
β	112.379 ± 0.0008°
γ	90°
Cell volume	2404.48 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.0627
Residual factor for significantly intense reflections	0.0457
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1274
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
179615 (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 4/50/79.	4507903.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.	4507903.cif