Crystallography Open Database

Information card for entry 1568068

Preview

Coordinates	1568068.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C59 H100 N2 O22 Ti6
Calculated formula	C59 H100 N2 O22 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	14.5668 ± 0.0001 Å
b	24.3499 ± 0.0001 Å
c	21.7724 ± 0.0001 Å
α	90°
β	106.66 ± 0.0005°
γ	90°
Cell volume	7398.48 ± 0.07 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.064
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for all reflections	0.169
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.169
Goodness-of-fit parameter for all reflections included in the refinement	1.0227
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1568068.cif
279788	2022-12-08	cif/ Adding structures of 1568063, 1568064, 1568065, 1568066, 1568067, 1568068 via cif-deposit CGI script.	1568068.cif