Crystallography Open Database

Information card for entry 7027687

Preview

Coordinates	7027687.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H45 Cl7 N2 P2 Si2 Ti
Calculated formula	C34 H45 Cl7 N2 P2 Si2 Ti
SMILES	[Ti]12(Cl)(Cl)(Cl)[N]([Si](C)(C)C)=P(c3ccccc3)(c3ccccc3)C2CP(c2ccccc2)(c2ccccc2)=[N]1[Si](C)(C)C.C(Cl)Cl.C(Cl)Cl
Title of publication	Facile formation of a titanium‒carbon bond from TiCl4 by HCl elimination: the synthesis and structure of TiCl3[Me3SiNP(Ph)2CHCH2P(Ph)2NSiMe3] †
Authors of publication	Sarsfield, Mark J.; Thornton-Pett, Mark; Bochmann, Manfred
Journal of publication	Journal of the Chemical Society, Dalton Transactions
Year of publication	1999
Journal issue	19
Pages of publication	3329
a	22.4593 ± 0.0007 Å
b	9.4978 ± 0.0003 Å
c	21.4978 ± 0.0006 Å
α	90°
β	113.094 ± 0.0014°
γ	90°
Cell volume	4218.3 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	7
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1176
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
179982 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/76.	7027687.cif
95654	2014-01-28	cif/ Adding structures of 7027687 via cif-deposit CGI script.	7027687.cif