Crystallography Open Database

Information card for entry 4131789

Preview

Coordinates	4131789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H58 B F15 Mg N6 O2 Si3
Calculated formula	C62 H58 B F15 Mg N6 O2 Si3
SMILES	[Mg]123([O]=CO[B](c4c(F)c(F)c(F)c(F)c4F)(c4c(F)c(F)c(F)c(F)c4F)c4c(F)c(F)c(F)c(F)c4F)[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.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	16.8117 ± 0.0008 Å
b	23.2859 ± 0.0011 Å
c	18.0206 ± 0.0008 Å
α	90°
β	116.431 ± 0.0006°
γ	90°
Cell volume	6317.2 ± 0.5 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	8
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0589
Residual factor for significantly intense reflections	0.04
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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
241941 (current)	2019-11-25	cif/ Adding structures of 4131789 via cif-deposit CGI script.	4131789.cif