Information card for entry 7233996

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 ų
• 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 Fobs: No