Crystallography Open Database

Information card for entry 4001225

Preview

Coordinates	4001225.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(eta5-cyclopentadienyl)bis(methylselenolato)titanium(IV)
Formula	C12 H16 Se2 Ti
Calculated formula	C12 H16 Se2 Ti
SMILES	[cH]12[cH]3[cH]4[cH]5[cH]1[Ti]16782345([cH]2[cH]1[cH]7[cH]8[cH]62)([Se]C)[Se]C
Title of publication	Evaluation of Group 4 Metal Bis-cyclopentadienyl Complexes with Selenolate and Tellurolate Ligands for CVD of ME2Films (E = Se or Te)
Authors of publication	Hector, Andrew L.; Levason, William; Reid, Gillian; Reid, Stuart D.; Webster, Michael
Journal of publication	Chemistry of Materials
Year of publication	2008
Journal volume	20
Journal issue	15
Pages of publication	5100
a	9.3965 ± 0.0015 Å
b	9.3965 ± 0.0015 Å
c	14.412 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1272.5 ± 0.3 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	4
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0533
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.0747
Weighted residual factors for all reflections included in the refinement	0.079
Goodness-of-fit parameter for all reflections included in the refinement	1.144
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
178377 (current)	2016-03-21	cif/4/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/00.	4001225.cif
120073	2014-07-11	Adding DOIs to range 4/00 structures.	4001225.cif
41926	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 4001225, 4001226, 4001227, 4001228, 4001229 via cif-deposit CGI script.	4001225.cif