Crystallography Open Database

Information card for entry 4313582

Preview

Coordinates	4313582.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H21 B12 I S2
Calculated formula	C4 H21 B12 I S2
SMILES	[B]1234([BH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[B]%11%102([BH]291[B]168([BH]734[BH]5%1121)[S](C)C)I)[S](C)C
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	9.6936 ± 0.001 Å
b	13.8905 ± 0.001 Å
c	13.0341 ± 0.001 Å
α	90°
β	108.923 ± 0.01°
γ	90°
Cell volume	1660.2 ± 0.3 Å³
Cell temperature	73 ± 2 K
Ambient diffraction temperature	73 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0208
Residual factor for significantly intense reflections	0.0175
Weighted residual factors for significantly intense reflections	0.0432
Weighted residual factors for all reflections included in the refinement	0.0443
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

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.	4313582.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4313582.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4313582.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4313582.cif
6651	2011-01-12	../uploads/cif-deposit/cod/cif Adding structures of 4313582 via cif-deposit CGI script.	4313582.cif