Information card for entry 4330069

Structure parameters

• Formula: C68 H100 O30 Ti6
• Calculated formula: C68 H100 O30 Ti6
• SMILES: C(C)(C)O[Ti]123(OC(C)C)[O]=C4c5c(cccc5)C5=[O][Ti]678([O]9[Ti]%10%11(O5)(OC(C)C)[O]=C(c5c(C(=O)OC(C)C)cccc5)O[Ti](OC(C)C)(OC(C)C)([O]=C(c5c(cccc5)C5=[O][Ti]9%15(O4)(OC(C)C)[O]8[Ti](O5)([O]1%15)(OC(C)C)([O]2C(C)C)[O]=C(c1ccccc1C(=O)OC(C)C)O3)O7)([O]6%10)[O]%11C(C)C)OC(C)C
• Title of publication: Titanium-oxo-Clusters with Dicarboxylates: Single-Crystal Structure and Photochromic Effect
• Authors of publication: Yin-Yin Wu; Wen Luo; Yu-Hong Wang; Ya-Yang Pu; Xiang Zhang; Li-Sheng You; Qin-Yu Zhu; Jie Dai
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8982 - 8988
• a: 10.9658 ± 0.0012 Å
• b: 13.3174 ± 0.0014 Å
• c: 15.1216 ± 0.0015 Å
• α: 95.939 ± 0.002°
• β: 102.39 ± 0.002°
• γ: 107.205 ± 0.002°
• Cell volume: 2027.1 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0792
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1581
• Weighted residual factors for all reflections included in the refinement: 0.1743
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No