Crystallography Open Database

Information card for entry 4306085

Preview

Coordinates	4306085.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H32 B20
Calculated formula	C9 H32 B20
SMILES	[C]1234([CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)CCCCC[C]1234[CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121
Title of publication	Ionic-Liquid-Promoted Decaborane Dehydrogenative Alkyne-Insertion Reactions: A New Route to o-Carboranes
Authors of publication	Yuqi Li; Patrick J. Carroll; Larry G. Sneddon
Journal of publication	Inorganic Chemistry
Year of publication	2008
Journal volume	47
Pages of publication	9193 - 9202
a	13.537 ± 0.006 Å
b	11.577 ± 0.005 Å
c	13.75 ± 0.006 Å
α	90°
β	106.01 ± 0.03°
γ	90°
Cell volume	2071.3 ± 1.6 Å³
Cell temperature	143 ± 1 K
Ambient diffraction temperature	143 ± 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	0.1781
Residual factor for significantly intense reflections	0.118
Weighted residual factors for significantly intense reflections	0.2601
Weighted residual factors for all reflections included in the refinement	0.3136
Goodness-of-fit parameter for all reflections included in the refinement	1.136
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
179098 (current)	2016-03-23	cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/60.	4306085.cif
120081	2014-07-12	Adding DOIs to range 4/30 structures.	4306085.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4306085.cif
1167	2010-05-13	cif/ Adding data from the rest of 2009 RSC journals, Inorg-Chem-2008 and Chem-Comm-2010_18-19.	4306085.cif