Crystallography Open Database

Information card for entry 1551289

Preview

Coordinates	1551289.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Ti3(OiPr)7(Ph2PO2)5
Formula	C81 H99 O17 P5 Ti3
Calculated formula	C81 H99 O17 P5 Ti3
SMILES	c1(ccccc1)P1(=[O][Ti](OP(=[O][Ti]23(O1)(OP(=[O][Ti]([O]=P(O2)(c1ccccc1)c1ccccc1)(OC(C)C)(OC(C)C)(OC(C)C)OP(=[O]3)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)OC(C)C)(c1ccccc1)c1ccccc1)(OC(C)C)(OC(C)C)OC(C)C)c1ccccc1
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	12.4678 ± 0.0003 Å
b	17.6542 ± 0.0005 Å
c	20.1669 ± 0.0005 Å
α	95.091 ± 0.0017°
β	101.46 ± 0.0017°
γ	103.312 ± 0.0017°
Cell volume	4191.23 ± 0.19 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.1313
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for all reflections	0.1651
Weighted residual factors for significantly intense reflections	0.1379
Weighted residual factors for all reflections included in the refinement	0.1641
Goodness-of-fit parameter for all reflections included in the refinement	0.96
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.	1551289.cif