Crystallography Open Database

Information card for entry 2008230

2008229 << 2008230 >> 2008231

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Structure parameters

Chemical name	1,2-dicyano-4-thiodiphenylaminobenzene
Formula	C20 H11 N3 S
Calculated formula	C20 H11 N3 S
SMILES	S1c2c(N(c3cc(c(cc3)C#N)C#N)c3c1cccc3)cccc2
Title of publication	4-(Phenothiazin-10-yl)benzene-1,2-dicarbonitrile
Authors of publication	Sema Öztürk; Şamil Işık; Hoong-Kun Fun; Engin Kendi; Erbil Ag̃ar; Selami Şaşmaz; Abdul Razak İbrahim
Journal of publication	Acta Crystallographica Section C
Year of publication	1999
Journal volume	55
Journal issue	3
Pages of publication	395 - 397
a	16.5433 ± 0.0004 Å
b	16.4583 ± 0.0005 Å
c	12.3847 ± 0.0002 Å
α	90.0107 ± 0.0003°
β	103.965 ± 0.001°
γ	90.0089 ± 0.0011°
Cell volume	3272.37 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0515
Residual factor for significantly intense reflections	0.036
Weighted residual factors for all reflections	0.0949
Weighted residual factors for significantly intense reflections	0.0856
Goodness-of-fit parameter for all reflections	1.034
Goodness-of-fit parameter for significantly intense reflections	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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