Crystallography Open Database

Information card for entry 1568065

Preview

Coordinates	1568065.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H67.75 O11 Ti2
Calculated formula	C31 H67.75 O11 Ti2
Title of publication	Photoactivation of titanium-oxo cluster [Ti<sub>6</sub>O<sub>6</sub>(OR)<sub>6</sub>(O<sub>2</sub>C <sup><i>t</i></sup> Bu)<sub>6</sub>]: mechanism, photoactivated structures, and onward reactivity with O<sub>2</sub> to a peroxide complex.
Authors of publication	Brown, Stephen E.; Mantaloufa, Ioanna; Andrews, Ryan T.; Barnes, Thomas J.; Lees, Martin R.; De Proft, Frank; Cunha, Ana V.; Pike, Sebastian D.
Journal of publication	Chemical science
Year of publication	2023
Journal volume	14
Journal issue	3
Pages of publication	675 - 683
a	21.4239 ± 0.0002 Å
b	15.2022 ± 0.0002 Å
c	25.1197 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	8181.25 ± 0.16 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0877
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for all reflections	0.2302
Weighted residual factors for significantly intense reflections	0.2212
Weighted residual factors for all reflections included in the refinement	0.2302
Goodness-of-fit parameter for all reflections included in the refinement	0.987
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
281395 (current)	2023-03-04	cif/ Updating files of 1568063, 1568064, 1568065, 1568066, 1568067, 1568068 Original log message: Adding full bibliography for 1568063--1568068.cif.	1568065.cif
279788	2022-12-08	cif/ Adding structures of 1568063, 1568064, 1568065, 1568066, 1568067, 1568068 via cif-deposit CGI script.	1568065.cif