Information card for entry 4348745

Structure parameters

• Formula: C70 H126 N12 O32 P2 Ti8
• Calculated formula: C70 H126 N12 O32 P2 Ti8
• SMILES: CC(O[Ti]1234N5c6c(n(c[n]6[Ti]67([O]1C(C)C)(OC(C)C)[O]2[Ti]1(O[Ti]289(N%10c%11c(n(c[n]%11[Ti]%11([O](C(C)C)[Ti](O3)([O]=P(c3ccccc3)(O6)O2)(OC(C)C)[O]9%11)([O]8C(C)C)(OC(C)C)[O]=P(c2ccccc2)(O1)O4)[Ti]1(ON(=[O]1)=O)(OC(C)C)(OC(C)C)OC(C)C)C(N=C%10)=N)OC(C)C)([O]7C(C)C)OC(C)C)[Ti]1(ON(=[O]1)=O)(OC(C)C)(OC(C)C)OC(C)C)C(N=C5)=N)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: 12.3628 ± 0.0005 Å
• b: 14.8542 ± 0.0007 Å
• c: 15.0699 ± 0.0005 Å
• α: 75.532 ± 0.003°
• β: 67.953 ± 0.003°
• γ: 89.308 ± 0.004°
• Cell volume: 2473.41 ± 0.19 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: 0.0544
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No