Crystallography Open Database

Information card for entry 1551284

Preview

Coordinates	1551284.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[TiO(OiPr)4-x(py)x(O2PPh2)]4
Formula	C67.55 H75.45 N0.27 O15.73 P4 Ti4
Calculated formula	C67.546 H75.454 N0.273 O15.727 P4 Ti4
SMILES	c1(ccccc1)P1(=[O][Ti]234([O]5[Ti]678([O]9[Ti]([O]2[Ti]59(OC(C)C)([O]=P(c2ccccc2)(c2ccccc2)O7)[O]=P(c2ccccc2)(c2ccccc2)O4)([O]36)(O1)([O]=P(O8)(c1ccccc1)c1ccccc1)OC(C)C)OC(C)C)OC(C)C)c1ccccc1.c1ccc(cc1)C
Title of publication	Photo-redox reactivity of titanium-oxo clusters: mechanistic insight into a two-electron intramolecular process, and structural characterisation of mixed-valent Ti(III)/Ti(IV) products
Authors of publication	Kraemer, Tobias; Tuna, Floriana; Pike, Sebastian D.
Journal of publication	Chemical Science
Year of publication	2019
a	12.6744 ± 0.0003 Å
b	16.2433 ± 0.0004 Å
c	33.7928 ± 0.0007 Å
α	90°
β	97.3936 ± 0.0012°
γ	90°
Cell volume	6899.2 ± 0.3 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	6
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	0.0693
Residual factor for significantly intense reflections	0.0485
Weighted residual factors for all reflections	0.1214
Weighted residual factors for significantly intense reflections	0.1111
Weighted residual factors for all reflections included in the refinement	0.1214
Goodness-of-fit parameter for all reflections included in the refinement	0.954
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
215765 (current)	2019-06-08	cif/ Adding structures of 1551281, 1551282, 1551283, 1551284, 1551285, 1551286, 1551287, 1551288, 1551289 via cif-deposit CGI script.	1551284.cif