Crystallography Open Database

Information card for entry 2102896

Preview

Structure parameters

Formula	C12 H9 Br F N O2 S
Calculated formula	C12 H9 Br F N O2 S
SMILES	Brc1ccc(NS(=O)(=O)c2ccc(F)cc2)cc1
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	26.5333 ± 0.0004 Å
b	26.5333 ± 0.0004 Å
c	9.2014 ± 0.0003 Å
α	90°
β	90°
γ	120°
Cell volume	5610.1 ± 0.2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	7
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0407
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0771
Weighted residual factors for all reflections included in the refinement	0.0808
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2102896.html