Crystallography Open Database

Information card for entry 4121325

Preview

Coordinates	4121325.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H39 B10 Si
Calculated formula	C21 H39 B10 Si
SMILES	[Si](C(=C\1[C]2345[C]678(C(CCCC)C1)[BH]192[BH]2%106[BH]6%117[BH]738[BH]38%11[BH]%11%106[BH]692[BH]241[BH]573[BH]8%1162)\c1c(cccc1C)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	20.303 ± 0.003 Å
b	10.0272 ± 0.0016 Å
c	13.974 ± 0.002 Å
α	90°
β	100.98 ± 0.004°
γ	90°
Cell volume	2792.8 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.2592
Residual factor for significantly intense reflections	0.1156
Weighted residual factors for significantly intense reflections	0.3013
Weighted residual factors for all reflections included in the refinement	0.3921
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4121325.cif
107528	2014-03-20	cif/ Adding structures of 4121325 via cif-deposit CGI script.	4121325.cif