Crystallography Open Database

Information card for entry 4131785

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Coordinates	4131785.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C49 H64 N6 Si3 Zn
Calculated formula	C49 H64 N6 Si3 Zn
SMILES	[ZnH]12[n]3c([Si](C2([Si](C)(C)c2[n]1c1ccccc1n2C(C)C)[Si](C)(C)c1nc2ccccc2n1C(C)C)(C)C)n(c1c3cccc1)C(C)C.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	10.7246 ± 0.0011 Å
b	16.4283 ± 0.0017 Å
c	16.4561 ± 0.0017 Å
α	113.938 ± 0.0013°
β	101.52 ± 0.0015°
γ	104.536 ± 0.0015°
Cell volume	2411.5 ± 0.4 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0417
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.0909
Weighted residual factors for all reflections included in the refinement	0.0953
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
241937 (current)	2019-11-25	cif/ Adding structures of 4131785 via cif-deposit CGI script.	4131785.cif