Crystallography Open Database

Information card for entry 7057462

Preview

Coordinates	7057462.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H4 B Br3 N2 Se
Calculated formula	C6 H4 B Br3 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	7.5663 ± 0.0002 Å
b	7.3072 ± 0.0002 Å
c	19.0255 ± 0.0006 Å
α	90°
β	100.257 ± 0.002°
γ	90°
Cell volume	1035.08 ± 0.05 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0389
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0498
Weighted residual factors for all reflections included in the refinement	0.0525
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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