Crystallography Open Database

Information card for entry 4313581

Preview

Coordinates	4313581.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H20 B12 Br2 S2
Calculated formula	C4 H20 B12 Br2 S2
SMILES	Br[B]1234[BH]567[B]89%10([S](C)C)[BH]%11%12%13[BH]%14%158[BH]859[BH]59%15[B]%15%12%14([S](C)C)[BH]3%13([BH]16%10%11)[BH]49%15[B]2785Br
Title of publication	Synthesis of Mono- and Dihalogenated Derivatives of (Me2S)2B12H10 and Palladium-Catalyzed Boron-Carbon Cross-Coupling Reactions of the Iodides with Grignard Reagents
Authors of publication	Roman G. Kultyshev; Shengming Liu; Hoitung T. Leung; Jianping Liu; Sheldon G. Shore
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	3199 - 3207
a	9.599 ± 0.003 Å
b	9.6994 ± 0.0016 Å
c	19.07 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	1775.5 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1006
Residual factor for significantly intense reflections	0.0629
Weighted residual factors for significantly intense reflections	0.148
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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
179196 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/35.	4313581.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313581.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313581.cif
6650	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313581 via cif-deposit CGI script.	4313581.cif