Crystallography Open Database

Information card for entry 4331753

Preview

Coordinates	4331753.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	η^2^-[1,1,1,3,3,5,5,5-Octamethyl-2,4-bis(trimethylsilyl)pentasilane- 2,4-diolato]-η^1^-dichloro- η^1^-bis(tetrahydrofuranato)-zirconium
Formula	C22 H58 Cl2 O4 Si7 Zr
Calculated formula	C22 H58 Cl2 O4 Si7 Zr
SMILES	[Zr]1(Cl)(Cl)(O[Si]([Si](C)(C)C)([Si]([Si]([Si](C)(C)C)([Si](C)(C)C)O1)(C)C)[Si](C)(C)C)([O]1CCCC1)[O]1CCCC1
Title of publication	Trisilane-1,3-diolato Complexes of Ti and Zr: Syntheses and X-ray Crystal Structures†
Authors of publication	Krempner, C.; Köckerling, M.; Reinke, H.; Weichert, K.
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	8
Pages of publication	3203 - 3211
a	10.4226 ± 0.0002 Å
b	22.8237 ± 0.0004 Å
c	17.9217 ± 0.0003 Å
α	90°
β	105.524 ± 0.001°
γ	90°
Cell volume	4107.72 ± 0.13 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
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	0.0391
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0842
Weighted residual factors for all reflections included in the refinement	0.0923
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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
179420 (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 4/33/17.	4331753.cif
97861	2014-01-29	cif/ Adding structures of 4331752, 4331753, 4331754, 4331755, 4331756 via cif-deposit CGI script.	4331753.cif