Crystallography Open Database

Information card for entry 7060471

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Coordinates	7060471.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H8 Br N O2 S
Calculated formula	C12 H8 Br N O2 S
Title of publication	Nonlinear optical properties of diaromatic stilbene, butadiene and thiophene derivatives
Authors of publication	Kukkonen, Esa; Lahtinen, Elmeri; Myllyperkiö, Pasi; Haukka, Matti; Konu, Jari
Journal of publication	New Journal of Chemistry
Year of publication	2021
Journal volume	45
Journal issue	15
Pages of publication	6640 - 6650
a	7.5793 ± 0.0015 Å
b	11.453 ± 0.002 Å
c	27.652 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	2400.4 ± 0.8 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1158
Residual factor for significantly intense reflections	0.0945
Weighted residual factors for significantly intense reflections	0.1668
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	1.266
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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