Crystallography Open Database

Information card for entry 4081012

Preview

Coordinates	4081012.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H61 N5 Si2 Zr
Calculated formula	C45 H61 N5 Si2 Zr
SMILES	[Zr]12(N([Si](C)(C)C(C)(C)C)CC(CN1[Si](C)(C)C(C)(C)C)(C)c1[n]2cccc1)(N(c1ccccc1)c1ccccc1)N(c1ccccc1)c1ccccc1
Title of publication	Zirconium Hydrazides as Metallanitrene Synthons: Release of Molecular N2from a Hydrazinediido Complex Induced by Oxidative N‒N Bond Cleavage
Authors of publication	Gehrmann, Thorsten; Lloret-Fillol, Julio; Herrmann, Heike; Wadepohl, Hubert; Gade, Lutz H.
Journal of publication	Organometallics
Year of publication	2013
Journal volume	32
Journal issue	14
Pages of publication	3877
a	19.481 ± 0.016 Å
b	11.449 ± 0.01 Å
c	20.757 ± 0.017 Å
α	90°
β	110.733 ± 0.018°
γ	90°
Cell volume	4330 ± 6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.0787
Residual factor for significantly intense reflections	0.044
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation probe	x-ray
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
178699 (current)	2016-03-21	cif/4/08/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/08/10.	4081012.cif
87969	2013-08-27	cif/ Adding structures of 4081009, 4081010, 4081011, 4081012, 4081013 via cif-deposit CGI script.	4081012.cif