Crystallography Open Database

Information card for entry 2012312

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Structure parameters

Chemical name	1,2-Dicarba-closo-dodecaborane(12)-1-carboxylic acid
Formula	C3 H12 B10 O2
Calculated formula	C3 H12 B10 O2
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)C(=O)O
Title of publication	Crystal engineering with heteroboranes. I. 1-Carboxy-1,2-dicarba-<i>closo</i>-dodecaborane(11)
Authors of publication	Welch, Alan J.; Venkatasubramanian, Ulaganathan; Rosair, Georgina M.; Ellis, David; Donohoe, David J.
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	11
Pages of publication	1295 - 1296
a	6.988 ± 0.002 Å
b	12.031 ± 0.003 Å
c	12.869 ± 0.004 Å
α	90°
β	103.33 ± 0.02°
γ	90°
Cell volume	1052.8 ± 0.5 Å³
Cell temperature	160 ± 2 K
Ambient diffraction temperature	160 ± 2 K
Number of distinct elements	4
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	0.054
Residual factor for significantly intense reflections	0.043
Weighted residual factors for all reflections included in the refinement	0.119
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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