Crystallography Open Database

Information card for entry 1551286

Preview

Coordinates	1551286.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	[TiO(OtBu)(O2PPh2)]4
Formula	C136 H159 O32 P8 Ti8
Calculated formula	C136 H159 O32 P8 Ti8
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	13.25 ± 0.0003 Å
b	16.5507 ± 0.0003 Å
c	33.5428 ± 0.001 Å
α	96.74 ± 0.002°
β	93.665 ± 0.003°
γ	102.553 ± 0.002°
Cell volume	7100 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1718
Residual factor for significantly intense reflections	0.11
Weighted residual factors for all reflections	0.3843
Weighted residual factors for significantly intense reflections	0.3587
Weighted residual factors for all reflections included in the refinement	0.3843
Goodness-of-fit parameter for all reflections included in the refinement	1.3078
Diffraction radiation wavelength	0.6889 Å
Diffraction radiation type	Synchrotron
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.	1551286.cif