Crystallography Open Database

Information card for entry 4105995

Preview

Coordinates	4105995.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H24 B10 O2
Calculated formula	C10 H24 B10 O2
SMILES	[C]1234([C]567(C8CCCO8)[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)C1CCCO1
Title of publication	Regioselective Insertion of Carborynes into Ethereal C-H Bond: Facile Synthesis of α-Carboranylated Ethers
Authors of publication	Sunewang R. Wang; Zaozao Qiu; Zuowei Xie
Journal of publication	Journal of the American Chemical Society
Year of publication	2011
Journal volume	133
Pages of publication	5760 - 5763
a	28.0596 ± 0.0019 Å
b	7.3777 ± 0.0005 Å
c	17.1759 ± 0.0012 Å
α	90°
β	112.127 ± 0.001°
γ	90°
Cell volume	3293.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.13
Residual factor for significantly intense reflections	0.0775
Weighted residual factors for significantly intense reflections	0.2117
Weighted residual factors for all reflections included in the refinement	0.2584
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
178805 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/59.	4105995.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105995.cif
52777	2012-04-13	../uploads/cif-deposit/cod/cif Adding structures of 4105995 via cif-deposit CGI script.	4105995.cif