Information card for entry 4320691

Structure parameters

• Formula: C52 H73 Mo O7.5
• Calculated formula: C52 H73 Mo O7.5
• 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: 12.433 ± 0.003 Å
• b: 16.348 ± 0.003 Å
• c: 24.774 ± 0.005 Å
• α: 90°
• β: 99.15 ± 0.03°
• γ: 90°
• Cell volume: 4971.4 ± 1.9 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1681
• Weighted residual factors for all reflections included in the refinement: 0.1855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No