Crystallography Open Database

Information card for entry 7239948

Preview

Coordinates	7239948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C38 H91 O26 P4 Ti6
Calculated formula	C38 H91 O26 P4 Ti6
SMILES	[Ti]12(O[Ti]34([O]=P5(O[Ti]6(O[Ti]([O]=P(O1)(O6)C(C)(C)C)(O[Ti]([O]=P(O3)(O[Ti](OCC)(OCC)(O5)OCC)C(C)(C)C)(OP(O4)(=[O]2)C(C)(C)C)OCC)OCC)(OCC)OCC)C(C)(C)C)OCC)(OCC)(OCC)OCC
Title of publication	Titanium phosphonate oxo-alkoxide “clusters”: solution stability and facile hydrolytic transformation into nano titania
Authors of publication	Svensson, Fredric G.; Daniel, Geoffrey; Tai, Cheuk-Wai; Seisenbaeva, Gulaim A.; Kessler, Vadim G.
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	12
Pages of publication	6873 - 6883
a	13.141 ± 0.003 Å
b	14.492 ± 0.004 Å
c	19.519 ± 0.008 Å
α	96.504 ± 0.004°
β	99.449 ± 0.005°
γ	113.033 ± 0.003°
Cell volume	3309.3 ± 1.8 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0683
Residual factor for significantly intense reflections	0.0481
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
258143 (current)	2020-10-06	cif/ Updating files of 7239942, 7239943, 7239944, 7239945, 7239946, 7239947, 7239948 Original log message: Adding full bibliography for 7239942--7239948.cif.	7239948.cif
248203	2020-02-15	cif/ Adding structures of 7239942, 7239943, 7239944, 7239945, 7239946, 7239947, 7239948 via cif-deposit CGI script.	7239948.cif