Crystallography Open Database

Information card for entry 4025267

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Structure parameters

Formula	C11 H6 Br N S3
Calculated formula	C11 H6 Br N S3
SMILES	C1(=S)Sc2c(cn(c2)c2ccc(cc2)Br)S1
Title of publication	N-Aryl Pyrrolo-tetrathiafulvalene Based Ligands: Synthesis and Metal Coordination
Authors of publication	Jean-Yves Balandier; Marcos Chas; Paul I. Dron; Sébastien Goeb; David Canevet; Ahmed Belyasmine; Magali Allain; Marc Sallé
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	1589 - 1599
a	3.9292 ± 0.0003 Å
b	9.9711 ± 0.0008 Å
c	30.306 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1187.34 ± 0.15 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for significantly intense reflections	0.0361
Weighted residual factors for all reflections included in the refinement	0.0917
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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