Crystallography Open Database

Information card for entry 7044329

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Structure parameters

Formula	C76 H48 N8 O28 S4 Ti4
Calculated formula	C76 H48 N8 O28 S4 Ti4
SMILES	C1(c2c(ccc(c2)S(=O)(=O)[O-])O[Ti]23([O]=1)([n]1cccc4ccc5ccc[n]2c5c14)O[Ti]12([n]4cccc5ccc6ccc[n]1c6c45)([O]=C(c1c(ccc(c1)S(=O)(=O)[O-])O2)O)O[Ti]12([n]4cccc5ccc6ccc[n]1c6c45)([O]=C(c1c(ccc(c1)S(=O)(=O)[O-])O2)O)O[Ti]12([n]4cccc5ccc6ccc[n]1c6c45)([O]=C(c1c(ccc(c1)S(=O)(=O)[O-])O2)O)O3)O
Title of publication	Two Titanium(IV)-Oxo-Clusters: Synthesis, Structures, Character-ization and Recycling Catalytic Activity in Oxygenation of Sulfide
Authors of publication	Zhu, Long-Guan; Wu, Rong-Hui; Guo, Ming; Yu, Mingxin
Journal of publication	Dalton Trans.
Year of publication	2017
a	13.5404 ± 0.0003 Å
b	13.5404 ± 0.0003 Å
c	27.7844 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	5094.1 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.1107
Residual factor for significantly intense reflections	0.0945
Weighted residual factors for significantly intense reflections	0.2565
Weighted residual factors for all reflections included in the refinement	0.2631
Goodness-of-fit parameter for all reflections included in the refinement	1.721
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
301850 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure.	7044329.cif
201331	2017-09-27	cif/ Adding structures of 7044328, 7044329 via cif-deposit CGI script.	7044329.cif