Information card for entry 4348180

Structure parameters

• Formula: C51 H119 Br Ni O31 Ti11
• Calculated formula: C51 H119 Br Ni O31 Ti11
• SMILES: Br[Ni]123[O]4[Ti]567([O]8[Ti]9%10([O]5C(C)C)(OC(C)C)[O](C(C)C)[Ti]58(OC(C)C)([O]6C(C)C)[O]6[Ti]8%11([O]%10[Ti]%10([O]19)(OC(C)C)[O]2[Ti]129([O]%12[Ti]%13([O]8%10)([O]%11[Ti]86([O]5[Ti]56([O]7[Ti]4(OC(C)C)([O]6[Ti]%12([O]85)([O]%13C(C)C)(OC(C)C)[O]9C(C)C)[O]31)OC(C)C)OC(C)C)([O]2C(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C
• 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: 15.118 ± 0.003 Å
• b: 13.918 ± 0.003 Å
• c: 20.887 ± 0.005 Å
• α: 90°
• β: 90.054 ± 0.002°
• γ: 90°
• Cell volume: 4394.9 ± 1.7 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: 0.1672
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.2012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No