Information card for entry 7102889

Structure parameters

• Formula: C24 H16 N4 O48 Ti4 Zn
• Calculated formula: C24 H16 N4 O48 Ti4 Zn
• SMILES: C(=O)(CC12C(=O)O[Ti]345([O]2[Ti]2678(OC(=O)CC(C(=O)O2)(CC2O[Ti]9%10%11%12([O](C(CC(=O)[O-])(C(=O)O9)CC(=O)O%10)[Ti]9%10%13(OC(=O)CC(C(=O)O9)(CC(=[O]5)O8)[O]%12%13)(O2)OO%10)OO%11)[O]47)OO6)(OC(=O)C1)OO3)[O-].[NH4+].[NH4+].[OH2][Zn]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.[NH4+].[NH4+].O.O.O
• Title of publication: Active peroxo titanium complexes: syntheses, characterization and their potential in the photooxidation of 2-propanol.
• Authors of publication: Rohe, Markus; Merz, Klaus
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 7
• Pages of publication: 862 - 864
• a: 10.108 ± 0.004 Å
• b: 10.851 ± 0.005 Å
• c: 12.69 ± 0.005 Å
• α: 65.087 ± 0.008°
• β: 87.377 ± 0.01°
• γ: 79.355 ± 0.009°
• Cell volume: 1239.8 ± 0.9 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0787
• Residual factor for significantly intense reflections: 0.0639
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1953
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No