Crystallography Open Database

Information card for entry 7057463

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Coordinates	7057463.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H4 B2 Cl6 N2 Se
Calculated formula	C6 H4 B2 Cl6 N2 Se
Title of publication	Sigma-hole interactions in the molecular and crystal structures of N-boryl benzo-2,1,3-selenadiazoles
Authors of publication	Lee, Jiwon; Lee, Lucia Myongwon; Arnott, Zachary; Jenkins, Hilary; Britten, James F.; Vargas-Baca, Ignacio
Journal of publication	New Journal of Chemistry
Year of publication	2018
Journal volume	42
Journal issue	13
Pages of publication	10555
a	14.9144 ± 0.001 Å
b	11.5744 ± 0.0007 Å
c	9.8898 ± 0.0006 Å
α	90°
β	127.603 ± 0.002°
γ	90°
Cell volume	1352.57 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0225
Weighted residual factors for significantly intense reflections	0.0513
Weighted residual factors for all reflections included in the refinement	0.053
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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