Information card for entry 4348747

Structure parameters

• Formula: C45 H75 N2 O18 P3 Ti4
• Calculated formula: C45 H70 N2 O18 P3 Ti4
• SMILES: [Ti]1234([O]=P5(O[Ti]67([O]=P8(O[Ti](OC(C)C)(O5)(OC(C)C)([n]5c[nH]cc5)[O]=P(O3)(O[Ti]([O]6C(C)C)([O]2C(C)C)(O8)(OC(C)C)[O]47)c2ccccc2)c2ccccc2)([O]1C(C)C)OC(C)C)c1ccccc1)OC(C)C
• Title of publication: Azole Functionalized Polyoxo-Titanium Clusters with Sunlight-Driven Dye Degradation Applications: Synthesis, Structure, and Photocatalytic Studies.
• Authors of publication: Narayanam, Nagaraju; Chintakrinda, Kalpana; Fang, Wei-Hui; Kang, Yao; Zhang, Lei; Zhang, Jian
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 20
• Pages of publication: 10294 - 10301
• a: 11.9192 ± 0.0008 Å
• b: 13.4768 ± 0.0009 Å
• c: 36.952 ± 0.002 Å
• α: 90°
• β: 91.671 ± 0.005°
• γ: 90°
• Cell volume: 5933.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0812
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.16
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No