Crystallography Open Database

Information card for entry 1551288

Preview

Coordinates	1551288.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[TiO(OiPr)(Ph2PO2)]4
Formula	C67 H76 O16 P4 Ti4
Calculated formula	C67 H76 O16 P4 Ti4
SMILES	c1(ccccc1)P1(=[O][Ti]234([O]5[Ti]678([O]9[Ti]([O]2[Ti]59(OC(C)C)(OP(=[O]7)(c2ccccc2)c2ccccc2)[O]=P(c2ccccc2)(c2ccccc2)O4)([O]36)(OC(C)C)(O1)OP(=[O]8)(c1ccccc1)c1ccccc1)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	12.5978 ± 0.0002 Å
b	16.2766 ± 0.0003 Å
c	33.9865 ± 0.0005 Å
α	90°
β	97.2246 ± 0.0008°
γ	90°
Cell volume	6913.6 ± 0.2 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
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	0.0603
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for all reflections	0.1117
Weighted residual factors for significantly intense reflections	0.0931
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	0.9093
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.	1551288.cif