Crystallography Open Database

Information card for entry 7233996

Preview

Coordinates	7233996.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H111 O25.5 S12 Ti6
Calculated formula	C62 H12 O25.5 S12 Ti6
SMILES	[Ti]12([O]=C3O[Ti](O2)(OC(C)C)(OC(C)C)O[Ti]2([O]=C(O[Ti](OC(C)C)(OC(C)C)OC(C)C)C4=C3SC(=C3SC(=C(S3)SC)SC)S4)(OC(=[O][Ti](OC(C)C)(O2)(OC(=C)C)OC(=C)C)C2=C(SC(=C3SC(=C(S3)SC)SC)S2)C(O1)=[O][Ti](OC(=C)C)OC(C)C)OC(C)C)(OC(C)C)(OC(=C)C)OC(=C)C.O
Title of publication	A tetrathiafulvalene-grafted titanium-oxo-cluster material: self-catalyzed crystal exfoliation and photocurrent response properties
Authors of publication	Jing-Xue Yin; Peng Huo; Sheng Wang; Jing Wu; Qin-Yu Zhu; Jie Dai
Journal of publication	Journal of Materials Chemistry C
Year of publication	2015
Journal volume	3
Pages of publication	409 - 415
a	21.0421 ± 0.0017 Å
b	32.775 ± 0.003 Å
c	28.371 ± 0.002 Å
α	90°
β	91.981 ± 0.002°
γ	90°
Cell volume	19555 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2049
Residual factor for significantly intense reflections	0.1138
Weighted residual factors for significantly intense reflections	0.1603
Weighted residual factors for all reflections included in the refinement	0.208
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
294326 (current)	2024-09-02	cif/7: Fixing some Z values and formulae	7233996.cif
218578	2019-09-20	cif/ Adding structures of 7233996 via cif-deposit CGI script.	7233996.cif