Crystallography Open Database

Information card for entry 4328380

Preview

Coordinates	4328380.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H27 B13 F4 S3
Calculated formula	C6 H27 B13 F4 S3
SMILES	[S](C)(C)[B]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[B]%11%102([S](C)C)[BH]291[B]168([S](C)C)[BH]734[BH]5%1121.[B](F)(F)(F)[F-]
Title of publication	Unusual Cationic Tris(Dimethylsulfide)-Substitutedcloso-Boranes: Preparation and Characterization of [1,7,9-(Me2S)3-B12H9] BF4 and [1,2,10-(Me2S)3-B10H7] BF4
Authors of publication	Ewan J. M. Hamilton; Hoitung T. Leung; Roman G. Kultyshev; Xuenian Chen; Edward A. Meyers; Sheldon G. Shore
Journal of publication	Inorganic Chemistry
Year of publication	2012
Journal volume	51
Pages of publication	2374 - 2380
a	11.3549 ± 0.0002 Å
b	13.4361 ± 0.0002 Å
c	13.7877 ± 0.0002 Å
α	84.9478 ± 0.0006°
β	88.4436 ± 0.0006°
γ	88.3986 ± 0.0008°
Cell volume	2093.89 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0789
Residual factor for significantly intense reflections	0.0502
Weighted residual factors for significantly intense reflections	0.1148
Weighted residual factors for all reflections included in the refinement	0.1286
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
179386 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/83.	4328380.cif
77346	2013-03-26	cif/ Adding structures of 4328380 via cif-deposit CGI script.	4328380.cif