Information card for entry 4348749

Structure parameters

• Formula: C84 H136 I0 N4 O34 P6 Ti7 Zn
• Calculated formula: C84 H113 N4 O34 P6 Ti7 Zn
• SMILES: [Zn]12([O]=P3(O[Ti]456([O]7[Ti]8([O]=P(O5)(c5ccccc5)O2)(OP(=[O][Ti]7([O]8C(C)C)(O3)([O]6C(C)C)OC(C)C)(O1)c1ccccc1)([O]4C(C)C)OC(C)C)OC(C)C)c1ccccc1)n1ccnc1.[Ti]1234([O]5[Ti]67([O]([Ti]85([O]=P(O2)(O[Ti](OC(C)C)([O]=P(O7)(O8)c2ccccc2)([O]=P(O6)(O4)c2ccccc2)(OC(C)C)n2ccnc2)c2ccccc2)([O]1C(C)C)OC(C)C)C(C)C)([O]3C(C)C)OC(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: 13.066 ± 0.003 Å
• b: 20.303 ± 0.004 Å
• c: 21.364 ± 0.004 Å
• α: 87.341 ± 0.005°
• β: 87.518 ± 0.004°
• γ: 87.198 ± 0.004°
• Cell volume: 5650 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1777
• Residual factor for significantly intense reflections: 0.1359
• Weighted residual factors for significantly intense reflections: 0.3385
• Weighted residual factors for all reflections included in the refinement: 0.3651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No