Crystallography Open Database

Information card for entry 4311650

Preview

Coordinates	4311650.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C67 H77 Cl2 N O12 P5 Ti3
Calculated formula	C67 H77 Cl2 N O12 P5 Ti3
SMILES	[Ti]1234567(O[Ti]89%10%11(O[Ti]%12%13%14%15(Cl)(O3)[c]3([c]%14([c]%15([c]%12([c]%133C)C)C)C)C)(OP3(=O)OP(=O)(OP(=O)(O3)O2)O1)[c]1([c]%10([c]%11([c]8([c]91C)C)C)C)C)[c]1([c]4([c]7([c]6([c]51C)C)C)C)C.ClCCCl.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Synthesis, Structures, and Solution Behavior of Di- and Trinuclear Titanium(IV)-Cyclophosphato Complexes
Authors of publication	Sou Kamimura; Tsukasa Matsunaga; Shigeki Kuwata; Masakazu Iwasaki; Youichi Ishii
Journal of publication	Inorganic Chemistry
Year of publication	2004
Journal volume	43
Pages of publication	6127 - 6129
a	11.44 ± 0.01 Å
b	14.128 ± 0.004 Å
c	22.247 ± 0.008 Å
α	94.55 ± 0.04°
β	97.81 ± 0.04°
γ	92.84 ± 0.04°
Cell volume	3544 ± 4 Å³
Cell temperature	294.1 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for significantly intense reflections	0.051
Weighted residual factors for all reflections included in the refinement	0.056
Goodness-of-fit parameter for all reflections included in the refinement	1.006
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4311650.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311650.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311650.cif
3149	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311650 via cif-deposit CGI script.	4311650.cif