Crystallography Open Database

Information card for entry 2021247

2021246 << 2021247 >> 2021248

Preview

Coordinates	2021247.cif
Structure factors	2021247.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Hexa-μ-isopropanolato-hexaisopropanolatodi-μ~3~-oxido-hexa-μ~3~-\ phenylphosphonato-heptatitanium tetrahydrate
Formula	C72 H122 O36 P6 Ti7
Calculated formula	C72 H112 O32 P6 Ti7
SMILES	[Ti]1234([O]=P5(O[Ti]678([O]9[Ti]%10([O]=P(O[Ti]9([O]=P(O1)(O6)c1ccccc1)([O]%10C(C)C)(OC(C)C)[O]8C(C)C)(O2)c1ccccc1)(O5)([O]7C(C)C)OC(C)C)OC(C)C)c1ccccc1)OP1(=[O][Ti]256([O]7[Ti]8([O]=P(O[Ti]7([O]=P(O3)(O2)c2ccccc2)([O]8C(C)C)(OC(C)C)[O]6C(C)C)(O4)c2ccccc2)(O1)([O]5C(C)C)OC(C)C)OC(C)C)c1ccccc1
Title of publication	Synthesis and structural characterization of a dumbbell-like phenylphosphonate-stabilized Ti~7~‒oxide cluster
Authors of publication	Gao, Mei-Yan; Liu, Xiao-Xue; Fang, Wei-Hui; Zhang, Lei; Zhang, Jian
Journal of publication	Acta Crystallographica Section C
Year of publication	2018
Journal volume	74
Journal issue	11
a	23.073 ± 0.004 Å
b	12.9877 ± 0.0019 Å
c	34.994 ± 0.005 Å
α	90°
β	105.158 ± 0.003°
γ	90°
Cell volume	10122 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0764
Residual factor for significantly intense reflections	0.0673
Weighted residual factors for significantly intense reflections	0.2199
Weighted residual factors for all reflections included in the refinement	0.2347
Goodness-of-fit parameter for all reflections included in the refinement	0.936
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
211487 (current)	2018-10-17	cif/ hkl/ Adding structures of 2021247 via cif-deposit CGI script.	2021247.cif 2021247.hkl