Crystallography Open Database

Information card for entry 4103931

Preview

Coordinates	4103931.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H26 B10 O2
Calculated formula	C12 H26 B10 O2
SMILES	O=C(OC)[C@@H]1C[C]2345[C]678(C(=C1CC)CC)[BH]192[BH]2%103[BH]3%114[BH]456[BH]56%11[BH]%11%103[BH]392[BH]271[BH]845[BH]6%1132
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	10.4119 ± 0.0012 Å
b	14.9521 ± 0.0017 Å
c	12.0963 ± 0.0013 Å
α	90°
β	102.436 ± 0.002°
γ	90°
Cell volume	1839 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1184
Residual factor for significantly intense reflections	0.059
Weighted residual factors for significantly intense reflections	0.122
Weighted residual factors for all reflections included in the refinement	0.1513
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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.	4103931.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103931.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103931.cif
28408	2011-10-26	../uploads/cif-deposit/cod/cif Adding structures of 4103931 via cif-deposit CGI script.	4103931.cif