Information card for entry 4320692

Structure parameters

• Formula: C60 H71 Cl2 O4 Ti
• Calculated formula: C60 H71 Cl2 O4 Ti
• Title of publication: Shaping the Cavity of the Macrocyclic Ligand in Metallocalix[4]arenes: The Role of the Ligand Sphere
• Authors of publication: Udo Radius
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 6637 - 6642
• a: 21.639 ± 0.004 Å
• b: 20.152 ± 0.004 Å
• c: 12.75 ± 0.003 Å
• α: 90°
• β: 95.68 ± 0.03°
• γ: 90°
• Cell volume: 5533 ± 2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1604
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No