Crystallography Open Database

Information card for entry 2102892

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Structure parameters

Formula	C14 H9 F3 N2 O2 S
Calculated formula	C14 H9 F3 N2 O2 S
SMILES	N#Cc1ccc(cc1)S(=O)(=O)Nc1ccc(cc1)C(F)(F)F
Title of publication	Structural systematics of 4,4'-disubstituted benzenesulfonamidobenzenes. 1. Overview and dimer-based isostructures
Authors of publication	Gelbrich, Thomas; Hursthouse, Michael B.; Threlfall, Terence L.
Journal of publication	Acta Crystallographica Section B
Year of publication	2007
Journal volume	63
Journal issue	4
Pages of publication	621 - 632
a	27.6017 ± 0.0008 Å
b	27.6017 ± 0.0008 Å
c	9.4505 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	6235.3 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	6
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0785
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1639
Weighted residual factors for all reflections included in the refinement	0.1699
Goodness-of-fit parameter for all reflections included in the refinement	1.211
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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