Crystallography Open Database

Information card for entry 7117993

Preview

Coordinates	7117993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H46 N2 P2 Si2 Zn
Calculated formula	C42 H46 N2 P2 Si2 Zn
SMILES	[Zn]12([P](C([Si](C)(C)C)=C3N1C=CC=C3)(c1ccccc1)c1ccccc1)[P](C([Si](C)(C)C)=C1N2C=CC=C1)(c1ccccc1)c1ccccc1
Title of publication	Unexpected formal insertion of CO2 into the C-Si bonds of a zinc compound
Authors of publication	Genette I. McGrew; Pathik A. Khatri; William E. Geiger; Richard A. Kemp; Rory Waterman
Journal of publication	Chem.Commun.
Year of publication	2015
Journal volume	51
Pages of publication	15804
a	9.3979 ± 0.0017 Å
b	16.24 ± 0.003 Å
c	13.49 ± 0.002 Å
α	90°
β	100.87 ± 0.002°
γ	90°
Cell volume	2021.9 ± 0.6 Å³
Cell temperature	128 ± 2 K
Ambient diffraction temperature	128 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0366
Residual factor for significantly intense reflections	0.0291
Weighted residual factors for significantly intense reflections	0.0565
Weighted residual factors for all reflections included in the refinement	0.058
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7117993.cif
169749	2015-10-26	cif/ Adding structures of 7117993, 7117994 via cif-deposit CGI script.	7117993.cif