Information card for entry 4348187

Structure parameters

• Formula: C51 H119 Br O31 Ti11 Zn
• Calculated formula: C51 H119 Br O31 Ti11 Zn
• SMILES: Br[Zn]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: 15.0608 ± 0.0004 Å
• b: 13.9572 ± 0.0005 Å
• c: 20.8997 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4393.3 ± 0.2 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: 0.1133
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 0.824
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No