Crystallography Open Database

Information card for entry 7060871

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Coordinates	7060871.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Br N S2
Calculated formula	C12 H10 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	7.39679 ± 0.00007 Å
b	7.70635 ± 0.00007 Å
c	21.7345 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1238.92 ± 0.02 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 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 all reflections	0.021
Residual factor for significantly intense reflections	0.0208
Weighted residual factors for significantly intense reflections	0.0546
Weighted residual factors for all reflections included in the refinement	0.0548
Goodness-of-fit parameter for all reflections included in the refinement	1.095
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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