Crystallography Open Database

Information card for entry 7134118

Preview

Coordinates	7134118.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	B5 Br5 S
Calculated formula	B5 Br5 S
Title of publication	The synthesis and structural aspects of the perbromo-functionalised thiaboranes <i>closo</i>-SB<sub><i>n</i></sub>Br<sub><i>n</i></sub> (<i>n</i> = 5, 9, 11): the solid-state structure of the octahedral <i>closo</i>-SB<sub>5</sub>Br<sub>5</sub>, governed by strong dihalogen contacts.
Authors of publication	Keller, Willi; Ballmann, Joachim; Fanfrlík, Jindřich; Hnyk, Drahomír
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2025
Journal volume	61
Journal issue	12
Pages of publication	2528 - 2531
a	18.6919 ± 0.0002 Å
b	12.5245 ± 0.0001 Å
c	13.2237 ± 0.0001 Å
α	90°
β	90.017 ± 0.001°
γ	90°
Cell volume	3095.76 ± 0.05 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	3
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	0.0362
Residual factor for significantly intense reflections	0.0233
Weighted residual factors for significantly intense reflections	0.0464
Weighted residual factors for all reflections included in the refinement	0.0499
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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

Version history

Revision	Date	Message	Files
298077 (current)	2025-03-04	cif/ Updating files of 7134118 Original log message: Adding full bibliography for 7134118.cif.	7134118.cif
297144	2025-01-07	cif/ Adding structures of 7134118 via cif-deposit CGI script.	7134118.cif