Crystallography Open Database

Information card for entry 4121324

Preview

Coordinates	4121324.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H35 B10 F3 Si
Calculated formula	C20 H35 B10 F3 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)\c1ccccc1C(F)(F)F)(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	30.987 ± 0.004 Å
b	7.1481 ± 0.0009 Å
c	24.505 ± 0.003 Å
α	90°
β	98.023 ± 0.003°
γ	90°
Cell volume	5374.7 ± 1.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1218
Residual factor for significantly intense reflections	0.0693
Weighted residual factors for significantly intense reflections	0.1771
Weighted residual factors for all reflections included in the refinement	0.217
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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.	4121324.cif
107527	2014-03-20	cif/ Adding structures of 4121324 via cif-deposit CGI script.	4121324.cif