Crystallography Open Database

Information card for entry 1546856

Preview

Coordinates	1546856.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C86 H118 N6 O24 Ti6
Calculated formula	C86 H118 N6 O24 Ti6
Title of publication	A 4-dimethylaminobenzoate-functionalized Ti <sub>6</sub> -oxo cluster with a narrow band gap and enhanced photoelectrochemical activity: a combined experimental and computational study
Authors of publication	Lv, Hai-Ting; Cui, Ying; Zhang, Yu-Min; Li, Hua-Min; Zou, Guo-Dong; Duan, Rui-Huan; Cao, Jun-Tao; Jing, Qiang-Shan; Fan, Yang
Journal of publication	Dalton Transactions
Year of publication	2017
Journal volume	46
Journal issue	36
Pages of publication	12313 - 12319
a	23.6329 ± 0.0011 Å
b	16.0739 ± 0.0007 Å
c	27.4246 ± 0.0011 Å
α	90°
β	112.38 ± 0.005°
γ	90°
Cell volume	9633.2 ± 0.8 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 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	0.0772
Residual factor for significantly intense reflections	0.0556
Weighted residual factors for significantly intense reflections	0.135
Weighted residual factors for all reflections included in the refinement	0.1528
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
282777 (current)	2023-04-20	cod/ (saulius@starta) Updating COD bibliographies for 271 COD entries identified by R.M.	1546856.cif
199960	2017-08-26	cif/ Adding structures of 1546856, 1546857, 1546858 via cif-deposit CGI script.	1546856.cif