Crystallography Open Database

Information card for entry 4121328

Preview

Coordinates	4121328.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H40 B10 Si2
Calculated formula	C16 H40 B10 Si2
SMILES	[Si](/C(=C/1[C]2345[BH]678[BH]9%10%11[BH]%12%13%14[BH]%152([BH]2%16%13[BH]%13%10%12[BH]%1079[BH]736[BH]4%152[BH]%16%13%107)[C]58%11%14[C@@H](CCCC)C1)[Si](C)(C)C)(C)(C)C
Title of publication	Three-Component [2+2+1] Cross-cyclotrimerization of Carboryne, Unactivated Alkene, and Trimethylsilylalkyne Co-mediated by Zr and Ni
Authors of publication	Yangjian Quan; Jiji Zhang; Zuowei Xie
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18742 - 18745
a	40.858 ± 0.002 Å
b	6.6959 ± 0.0003 Å
c	9.2019 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2517.5 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.0755
Residual factor for significantly intense reflections	0.0645
Weighted residual factors for significantly intense reflections	0.1816
Weighted residual factors for all reflections included in the refinement	0.1928
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
179015 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/13.	4121328.cif
107531	2014-03-20	cif/ Adding structures of 4121328 via cif-deposit CGI script.	4121328.cif