Crystallography Open Database

Information card for entry 4070699

Preview

Coordinates	4070699.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H55 F3 N6 O3 S Si2 Zr
Calculated formula	C32 H55 F3 N6 O3 S Si2 Zr
SMILES	C1C2(CN([Si](C)(C)C(C)(C)C)[Zr](N1[Si](C)(C)C(C)(C)C)([n]1c2cccc1)(N=C=NC(C)(C)C)([n]1ccccc1)OS(=O)(=O)C(F)(F)F)C
Title of publication	A Zirconium (1-Pyridinio)imido Complex: Facile N−N Bond Cleavage and N−C Bond Formation
Authors of publication	Herrmann, Heike; Lloret Fillol, Julio; Wadepohl, Hubert; Gade, Lutz H.
Journal of publication	Organometallics
Year of publication	2008
Journal volume	27
Journal issue	2
Pages of publication	172
a	10.4937 ± 0.0005 Å
b	19.0633 ± 0.0009 Å
c	20.8233 ± 0.001 Å
α	90°
β	102.123 ± 0.001°
γ	90°
Cell volume	4072.7 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.064
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0966
Weighted residual factors for all reflections included in the refinement	0.1063
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
178595 (current)	2016-03-21	cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/06.	4070699.cif
120075	2014-07-11	Adding DOIs to range 4/07 structures.	4070699.cif
47256	2012-03-23	cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories.	4070699.cif
42648	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4070698, 4070699, 4070700 via cif-deposit CGI script.	4070699.cif