Crystallography Open Database

Information card for entry 4339845

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Coordinates	4339845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H45 N4 P Si3 Zr
Calculated formula	C21 H45 N4 P Si3 Zr
SMILES	[Zr]123(Pc4ccccc4)N([Si](C)(C)C)CC[N]3(CCN1[Si](C)(C)C)CCN2[Si](C)(C)C
Title of publication	Zirconium-catalyzed heterodehydrocoupling of primary phosphines with silanes and germanes.
Authors of publication	Roering, Andrew J.; MacMillan, Samantha N.; Tanski, Joseph M.; Waterman, Rory
Journal of publication	Inorganic chemistry
Year of publication	2007
Journal volume	46
Journal issue	17
Pages of publication	6855 - 6857
a	10.3288 ± 0.0005 Å
b	11.9466 ± 0.0006 Å
c	23.6364 ± 0.0012 Å
α	90°
β	93.379 ± 0.001°
γ	90°
Cell volume	2911.5 ± 0.3 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0638
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0681
Weighted residual factors for all reflections included in the refinement	0.0776
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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
179501 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/98.	4339845.cif
117572	2014-06-15	cif/ Adding structures of 4339845 via cif-deposit CGI script.	4339845.cif