Information card for entry 7040963

Structure parameters

• Formula: C51 H121 N2 O37 Sm Ti11
• Calculated formula: C51 N2 O37 Sm Ti11
• SMILES: [Sm]12345([O]6[Ti]789(OC(C)C)[O]([Ti]%10%11%12([O]8[Ti]8([O]7C(C)C)([O]%12C(C)C)([O]7[Ti]%12%13([O]9[Ti]96(OC(C)C)[O]1[Ti]16%14(OC(C)C)[O]3[Ti]3([O]2%10)([O]%11[Ti]2%10([O]3[Ti]3%11([O]6[Ti]([O]%129)([O]1C(C)C)([O]%13[Ti]7([O]82)([O]%10%11)OC(C)C)(OC(C)C)[O]3C(C)C)([O]%14C(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)C(C)C)([O]=N(=O)O4)[O]=N(=O)O5
• Title of publication: A lanthanide-titanium (LnTi11) oxo-cluster, a potential molecule based fluorescent labelling agent and photocatalyst.
• Authors of publication: Zhang, Guang-Lin; Wang, Sheng; Hou, Jin-Le; Mo, Chong-Jiao; Que, Chen-Jie; Zhu, Qin-Yu; Dai, Jie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 44
• Pages of publication: 17681 - 17686
• a: 15.428 ± 0.003 Å
• b: 15 ± 0.003 Å
• c: 20.388 ± 0.005 Å
• α: 90°
• β: 90.678 ± 0.006°
• γ: 90°
• Cell volume: 4717.9 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0935
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No