Information card for entry 4348179

Structure parameters

• Formula: C54 H127 Cl Ni O32 Ti11
• Calculated formula: C54 H127 Cl Ni O32 Ti11
• SMILES: C(C)(C)O[Ti]1234[O]5[Ti]67([O]1C(C)C)(OC(C)C)[O](C(C)C)[Ti]15(OC(C)C)([O]2C(C)C)[O]2[Ti]58([O]7[Ti]79([O]6[Ni]6%10(Cl)[O]3[Ti]3%11([O]4[Ti]4%12([O]1[Ti]12(OC(C)C)[O]8[Ti]28([O]%13[Ti]([O]76)([O]%10%11)(OC(C)C)([O]2C(C)C)[O](C(C)C)[Ti]%13([O]41)([O]3%12)([O]8C(C)C)OC(C)C)([O]59)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C.C(C)(C)O
• Title of publication: Effects of Substitutional Dopants on the Photoresponse of a Polyoxotitanate Cluster.
• Authors of publication: Hu, Junyi; Zhan, Lijie; Zhang, Guanyun; Zhang, Qun; Du, Lin; Tung, Chen-Ho; Wang, Yifeng
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 17
• Pages of publication: 8493 - 8501
• a: 15.0469 ± 0.0009 Å
• b: 13.9297 ± 0.0009 Å
• c: 20.9419 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4389.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.1568
• Residual factor for significantly intense reflections: 0.0604
• Weighted residual factors for significantly intense reflections: 0.1024
• Weighted residual factors for all reflections included in the refinement: 0.1235
• Goodness-of-fit parameter for all reflections included in the refinement: 0.772
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No