Crystallography Open Database

Information card for entry 4069963

Preview

Coordinates	4069963.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H31 Cl2 N0 O0 P Ti
Calculated formula	C29 H31 Cl2 P Ti
SMILES	[Ti]1234(Cl)(Cl)([c]5([c]2([c]3([c]4([c]15C)C)C)C)C)C=P(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Simple Synthesis of (Triphenylphosphoniomethylidene)(pentamethylcyclopentadienyl)titanium(II) Dichloride and Its Unexpected Reduction To Form a Trinuclear Titanium Cluster
Authors of publication	Wang, Aichen; Sun, Hongjian; Li, Xiaoyan
Journal of publication	Organometallics
Year of publication	2009
Journal volume	28
Journal issue	17
Pages of publication	5285
a	10.493 ± 0.002 Å
b	16.578 ± 0.003 Å
c	15.602 ± 0.003 Å
α	90°
β	102.434 ± 0.016°
γ	90°
Cell volume	2650.4 ± 0.9 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	7
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	0.1667
Residual factor for significantly intense reflections	0.0602
Weighted residual factors for significantly intense reflections	0.1152
Weighted residual factors for all reflections included in the refinement	0.1519
Goodness-of-fit parameter for all reflections included in the refinement	0.954
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
178588 (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 4/06/99.	4069963.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4069963.cif
40535	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 4069963 via cif-deposit CGI script.	4069963.cif