Crystallography Open Database

Information card for entry 4103929

Preview

Coordinates	4103929.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H18 B10 O2
Calculated formula	C6 H18 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)CCC(=O)OC
Title of publication	Nickel-Mediated Three-Component Cycloaddition Reaction of Carboryne, Alkenes, and Alkynes
Authors of publication	Zaozao Qiu; Zuowei Xie
Journal of publication	Journal of the American Chemical Society
Year of publication	2009
Journal volume	131
Pages of publication	2084 - 2085
a	21.807 ± 0.004 Å
b	10.773 ± 0.002 Å
c	24.597 ± 0.005 Å
α	90°
β	108.214 ± 0.005°
γ	90°
Cell volume	5489 ± 1.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1893
Residual factor for significantly intense reflections	0.0761
Weighted residual factors for significantly intense reflections	0.2165
Weighted residual factors for all reflections included in the refinement	0.3028
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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
178785 (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 4/10/39.	4103929.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103929.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103929.cif
28406	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103929 via cif-deposit CGI script.	4103929.cif