Crystallography Open Database

Information card for entry 4131790

Preview

Coordinates	4131790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H61 B F15 N6 Si3 Zn
Calculated formula	C64 H61 B F15 N6 Si3 Zn
SMILES	[Zn]123C([Si](C)(C)c4[n]1c1ccccc1n4C(C)C)([Si](C)(C)c1[n]3c3ccccc3n1C(C)C)[Si](C)(C)c1[n]2c2ccccc2n1C(C)C.[BH](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.c1ccccc1.c1ccccc1
Title of publication	Zinc and Magnesium Catalysts for the Hydrosilylation of Carbon Dioxide.
Authors of publication	Rauch, Michael; Parkin, Gerard
Journal of publication	Journal of the American Chemical Society
Year of publication	2017
Journal volume	139
Journal issue	50
Pages of publication	18162 - 18165
a	15.8196 ± 0.0006 Å
b	16.1882 ± 0.0007 Å
c	16.4818 ± 0.0007 Å
α	87.644 ± 0.001°
β	62.734 ± 0.001°
γ	60.921 ± 0.001°
Cell volume	3188.1 ± 0.2 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0571
Residual factor for significantly intense reflections	0.051
Weighted residual factors for significantly intense reflections	0.1329
Weighted residual factors for all reflections included in the refinement	0.139
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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
252331 (current)	2020-05-25	cif/4 Fixing some Z values and formulae	4131790.cif
241942	2019-11-25	cif/ Adding structures of 4131790 via cif-deposit CGI script.	4131790.cif