Crystallography Open Database

Information card for entry 4103499

Preview

Coordinates	4103499.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H32 B10
Calculated formula	C23 H32 B10
SMILES	[C]12345[C]678(C)[B]9%102(C(=C(C(=C1c1ccccc1)CC)c1ccccc1)CC)[BH]123[BH]3%114[BH]456[BH]56%11[BH]%1123[BH]2%101[BH]179[BH]845[BH]6%1121
Title of publication	Palladium/Nickel-Cocatalyzed Cycloaddition of 1,3-Dehydro-o-Carborane with Alkynes. Facile Synthesis of C,B-Substituted Carboranes
Authors of publication	Zaozao Qiu; Zuowei Xie
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	16085 - 16093
a	12.6407 ± 0.001 Å
b	8.9507 ± 0.0008 Å
c	22.2876 ± 0.0017 Å
α	90°
β	98.526 ± 0.002°
γ	90°
Cell volume	2493.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1397
Residual factor for significantly intense reflections	0.0515
Weighted residual factors for significantly intense reflections	0.1027
Weighted residual factors for all reflections included in the refinement	0.1455
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
178780 (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 4/10/34.	4103499.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103499.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103499.cif
26480	2011-09-21	../uploads/cif-deposit/cod/cif Adding structures of 4103499 via cif-deposit CGI script.	4103499.cif