Crystallography Open Database

Information card for entry 7157518

Preview

Coordinates	7157518.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H44 B10 O4
Calculated formula	C22 H44 B10 O4
SMILES	[BH]1234[BH]567[BH]891[B]1%105([B]5%118([BH]8%12%13[BH]%142([BH]236[BH]371[C]%12%142(CCCCCC)[CH]%10%11%133)[BH]4958)/C=C/C(=O)OC(C)(C)C)/C=C/C(=O)OC(C)(C)C
Title of publication	Palladium-catalyzed regioselective synthesis of B(4,5)- or B(4)-substituted o-carboranes containing α,β-unsaturated carbonyls.
Authors of publication	Zhang, Chuyi; Wang, Qian; Tian, Song; Zhang, Jianwei; Li, Jiaoyi; Zhou, Ling; Lu, Jian
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	25
Pages of publication	4723 - 4727
a	10.486 ± 0.005 Å
b	11.704 ± 0.006 Å
c	13.581 ± 0.007 Å
α	87.493 ± 0.009°
β	84.584 ± 0.008°
γ	66.838 ± 0.007°
Cell volume	1525.5 ± 1.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.112
Residual factor for significantly intense reflections	0.0835
Weighted residual factors for significantly intense reflections	0.2398
Weighted residual factors for all reflections included in the refinement	0.2813
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
253984 (current)	2020-07-06	cif/ Updating files of 7157518 Original log message: Adding full bibliography for 7157518.cif.	7157518.cif
252429	2020-05-28	cif/ Adding structures of 7157518 via cif-deposit CGI script.	7157518.cif