Crystallography Open Database

Information card for entry 4069032

Preview

Coordinates	4069032.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H39 O Ti
Calculated formula	C24 H39 O Ti
SMILES	[Ti]12345678(OC(C)(C)C)([c]9([c]1([c]2([c]3([c]49C)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	14.8922 ± 0.0001 Å
b	10.8752 ± 0.0002 Å
c	14.7644 ± 0.0002 Å
α	90°
β	109.453 ± 0.0009°
γ	90°
Cell volume	2254.67 ± 0.06 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
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	0.0358
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.0873
Weighted residual factors for all reflections included in the refinement	0.0902
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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.	4069032.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069032.cif
40099	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069029, 4069030, 4069031, 4069032 via cif-deposit CGI script.	4069032.cif