Crystallography Open Database

Information card for entry 1568063

Preview

Coordinates	1568063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H104 O24 Ti6
Calculated formula	C54.9999 H104 O24 Ti6
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	15.496 ± 0.0001 Å
b	15.496 ± 0.0001 Å
c	53.7557 ± 0.0007 Å
α	90°
β	90°
γ	120°
Cell volume	11178.8 ± 0.18 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1274
Residual factor for significantly intense reflections	0.1217
Weighted residual factors for all reflections	0.3993
Weighted residual factors for significantly intense reflections	0.3932
Weighted residual factors for all reflections included in the refinement	0.394
Goodness-of-fit parameter for all reflections included in the refinement	1.9014
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.	1568063.cif
279788	2022-12-08	cif/ Adding structures of 1568063, 1568064, 1568065, 1568066, 1568067, 1568068 via cif-deposit CGI script.	1568063.cif