Information card for entry 7119818

Structure parameters

• Formula: C60 H142 Cl4 Cu2 O34 Ti12
• Calculated formula: C60 H142 Cl4 Cu2 O34 Ti12
• SMILES: CC(C)O[Ti]123[O]4[Ti]56([O]7[Ti]89([O]5[Ti]5%10%11([O]9[Ti]9%12([O]8[Ti]8%13%14([O]%15[Ti]47([O]%13C(C)C)(OC(C)C)[O](C(C)C)[Ti]4%15([O]8C(C)C)([O]7[Ti]8([O]9[Ti]9%13([O]5C(C)C)([O]8[Ti]7([O]2[Ti]([O]16)([O]%109)(OC(C)C)([O]%11C(C)C)[O]%13C(C)C)([O]34)OC(C)C)OC(C)C)([O]%12%14)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C)OC(C)C.[Cu](Cl)[Cl-].CC(C)O.[Cu](Cl)[Cl-].CC(C)O
• Title of publication: Assembly of titanium-oxo cations with copper-halide anions to form supersalt-type cluster-based materials.
• Authors of publication: Fang, Wei-Hui; Zhang, Lei; Zhang, Jian
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 28
• Pages of publication: 3949
• a: 14.2993 ± 0.0006 Å
• b: 15.133 ± 0.0007 Å
• c: 15.1938 ± 0.0009 Å
• α: 117.3 ± 0.005°
• β: 95.635 ± 0.004°
• γ: 111.286 ± 0.004°
• Cell volume: 2579.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0682
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.136
• Weighted residual factors for all reflections included in the refinement: 0.1561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No