Crystallography Open Database

Information card for entry 4105994

Preview

Coordinates	4105994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H19 B10 I O
Calculated formula	C6 H19 B10 I O
SMILES	I[B]1234[BH]567[C]89%10([CH]%11%12%13[BH]%1458[BH]58%12[BH]27%14[BH]248[BH]473[BH]169[BH]%10%114[BH]%13527)[C@@H](OCC)C
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	7.1977 ± 0.0004 Å
b	9.1857 ± 0.0005 Å
c	22.8755 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	1512.43 ± 0.14 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0173
Residual factor for significantly intense reflections	0.0171
Weighted residual factors for significantly intense reflections	0.0452
Weighted residual factors for all reflections included in the refinement	0.0453
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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.	4105994.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4105994.cif
52776	2012-04-13	../uploads/cif-deposit/cod/cif Adding structures of 4105994 via cif-deposit CGI script.	4105994.cif