Crystallography Open Database

Information card for entry 4121327

Preview

Coordinates	4121327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H34 B10 S Si
Calculated formula	C17 H34 B10 S Si
SMILES	s1cc(C(=C\2[C]3456[C]789(C(CCCC)C2)[BH]2%103[BH]3%117[BH]7%128[BH]849[BH]49%12[BH]%12%117[BH]7%103[BH]352[BH]684[BH]9%1273)\[Si](C)(C)C)cc1
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	13.8786 ± 0.0017 Å
b	8.7325 ± 0.0011 Å
c	19.944 ± 0.003 Å
α	90°
β	93.428 ± 0.002°
γ	90°
Cell volume	2412.8 ± 0.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.152
Residual factor for significantly intense reflections	0.1196
Weighted residual factors for significantly intense reflections	0.3344
Weighted residual factors for all reflections included in the refinement	0.3719
Goodness-of-fit parameter for all reflections included in the refinement	1.391
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.	4121327.cif
107530	2014-03-20	cif/ Adding structures of 4121327 via cif-deposit CGI script.	4121327.cif