Crystallography Open Database

Information card for entry 4311651

Preview

Coordinates	4311651.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C93 H92 Cl2 N2 O19 P10 Ti2
Calculated formula	C93 H92 Cl2 N2 O19 P10 Ti2
SMILES	[Ti]1234567([c]8([c]5([c]6([c]7([c]18C)C)C)C)C)O[Ti]89%10%11%12(OP1(=O)OP(=O)(O3)OP(=O)(O2)O1)(OP1(=O)OP(=O)(O4)OP(=O)(O9)O1)[c]1([c]%10([c]%11([c]%12([c]81C)C)C)C)C.ClCCl.P(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.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	13.021 ± 0.003 Å
b	19.841 ± 0.004 Å
c	19.899 ± 0.005 Å
α	98.981 ± 0.01°
β	105.971 ± 0.013°
γ	105.74 ± 0.011°
Cell volume	4606.9 ± 1.9 Å³
Cell temperature	123.1 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	0.053
Weighted residual factors for all reflections included in the refinement	0.17
Goodness-of-fit parameter for all reflections included in the refinement	1.137
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.	4311651.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4311651.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4311651.cif
3150	2010-11-13	../uploads/cif-deposit/cod/cif Adding structures of 4311651 via cif-deposit CGI script.	4311651.cif