Crystallography Open Database

Information card for entry 1551287

Preview

Coordinates	1551287.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ti4O4OiPr2(Cy2PO2)5
Formula	C36 H69 O8 P2.5 Ti2
Calculated formula	C36 H69 O8 P2.5 Ti2
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	25.1958 ± 0.0004 Å
b	17.3647 ± 0.0003 Å
c	22.5546 ± 0.0003 Å
α	90°
β	123.956 ± 0.0008°
γ	90°
Cell volume	8185.2 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for all reflections	0.1851
Weighted residual factors for significantly intense reflections	0.1738
Weighted residual factors for all reflections included in the refinement	0.1851
Goodness-of-fit parameter for all reflections included in the refinement	0.8883
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.	1551287.cif