Information card for entry 4348744

Structure parameters

• Formula: C54 H88 N6 O22 P2 Ti6
• Calculated formula: C54 H86 N6 O22 P2 Ti6
• SMILES: C(C)(C)O[Ti]123O[Ti]456([O]([Ti]78([O]4[Ti]4([O]7C(C)C)(O[Ti]79([O]([Ti]([O]27)(OC(C)C)(On2c7c(cccc7)n[n]92)([O]3C(C)C)[O]=P(c2ccccc2)(O6)O4)C(C)C)(OC(C)C)[O]=P(O1)(c1ccccc1)O8)OC(C)C)(OC(C)C)On1c2c(cccc2)n[n]51)C(C)C)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: 12.076 ± 0.005 Å
• b: 12.451 ± 0.005 Å
• c: 14.47 ± 0.006 Å
• α: 110.139 ± 0.001°
• β: 101.778 ± 0.004°
• γ: 108.014 ± 0.003°
• Cell volume: 1821.2 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1251
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No