Crystallography Open Database

Information card for entry 7060872

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Coordinates	7060872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H12 Br N S2
Calculated formula	C13 H12 Br N S2
Title of publication	Slight structural modulation around a pivotal bond: high impact on enantiomeric stability
Authors of publication	Farran, Daniel; Vanthuyne, Nicolas; Bossa, Giulia; Belot, Vincent; Albalat, Muriel; Jean, Marion; Roussel, Christian
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	35
Pages of publication	16039 - 16047
a	11.528 ± 0.0001 Å
b	7.7855 ± 0.0001 Å
c	15.4344 ± 0.0002 Å
α	90°
β	92.997 ± 0.001°
γ	90°
Cell volume	1383.36 ± 0.03 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0339
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.0941
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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