Crystallography Open Database

Information card for entry 4069030

Preview

Coordinates	4069030.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H45 O Si Ti
Calculated formula	C38 H45 O Si Ti
SMILES	[Ti]12345678(O[Si](c9ccccc9)(c9ccccc9)c9ccccc9)([c]9([c]4([c]3([c]2([c]19C)C)C)C)C)[c]1([c]5([c]6([c]7([c]81C)C)C)C)C
Title of publication	Evaluation of the Oxygen π-Donation in Permethyltitanocene Silanolates and Alcoholates
Authors of publication	Varga, Vojtech; Císařová, Ivana; Gyepes, Róbert; Horáček, Michal; Kubišta, Jiří; Mach, Karel
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	6
Pages of publication	1748
a	20.6532 ± 0.0002 Å
b	14.3925 ± 0.0002 Å
c	22.6067 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	6719.87 ± 0.14 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0659
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1026
Weighted residual factors for all reflections included in the refinement	0.1168
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
178507 (current)	2016-03-21	cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/90.	4069030.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069030.cif
40099	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069029, 4069030, 4069031, 4069032 via cif-deposit CGI script.	4069030.cif