Crystallography Open Database

Information card for entry 1551283

Preview

Coordinates	1551283.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[Ti4O4(O2PPh2)6][O2}2
Formula	C72 H60 O16 P6 Ti4
Calculated formula	C72 H60 O16 P6 Ti4
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	15.069 ± 0.009 Å
b	15.069 ± 0.009 Å
c	15.069 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	3422 ± 4 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 K
Number of distinct elements	5
Space group number	217
Hermann-Mauguin space group symbol	I -4 3 m
Hall space group symbol	I -4 2 3
Residual factor for all reflections	0.2717
Residual factor for significantly intense reflections	0.139
Weighted residual factors for all reflections	0.2587
Weighted residual factors for significantly intense reflections	0.2153
Weighted residual factors for all reflections included in the refinement	0.2587
Goodness-of-fit parameter for all reflections included in the refinement	0.9385
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1551283.cif