Crystallography Open Database

Information card for entry 4131787

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Coordinates	4131787.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H70 B F15 Mg N6 Si3
Calculated formula	C73 H70 B F15 Mg N6 Si3
SMILES	[Mg]123[n]4c([Si](C3([Si](C)(C)c3[n]1c1ccccc1n3C(C)C)[Si](C)(C)c1[n]2c2ccccc2n1C(C)C)(C)C)n(c1c4cccc1)C(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.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	26.281 ± 0.0014 Å
b	29.462 ± 0.0016 Å
c	18.3223 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	14186.8 ± 1.3 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.143
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.09
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
241939 (current)	2019-11-25	cif/ Adding structures of 4131787 via cif-deposit CGI script.	4131787.cif