Information card for entry 7038404

Structure parameters

• Formula: C66 H122 Cd2 O30 Ti4
• Calculated formula: C66 H102 Cd2 O30 Ti4
• SMILES: C(C1=[O][Ti]2345[O]=C(C(C)(C)C)O[Cd]67(OC(C(C)(C)C)=[O][Ti]89(O[Ti]%10%11([O]%12[Cd]%13(OC(=[O][Ti]%12(O4)(O1)([O]=C(O3)C(C)(C)C)[O]=C(C(C)(C)C)O%13)C(C)(C)C)(OC(C(C)(C)C)=[O]%10)(OC(C(C)(C)C)=[O]%11)[O]=C(C)C)([O]=C(C(C)(C)C)O9)OC(C(C)(C)C)=[O]8)([O]57)[O]=C(O6)C(C)(C)C)(OC(C(C)(C)C)=[O]2)[O]=C(C)C)(C)(C)C
• Title of publication: A new cadmium-doped titanium-oxo cluster with stable photocatalytic H2 evolution properties.
• Authors of publication: Liu, Jin-Xiu; Zeng, Xian-Chong; Zhang, Lei; Zhang, Jian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4501 - 4503
• a: 14.1591 ± 0.0019 Å
• b: 14.3016 ± 0.0019 Å
• c: 15.0587 ± 0.0019 Å
• α: 111.384 ± 0.002°
• β: 114.428 ± 0.001°
• γ: 98.357 ± 0.004°
• Cell volume: 2422.4 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.2596
• Weighted residual factors for all reflections included in the refinement: 0.2679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No