Information card for entry 7007945

Structure parameters

• Formula: C62.7 H90.5 Cl2 Mn2 N6.5 O9.8 S
• Calculated formula: C62.7 H88.5 Cl2 Mn2 N6.5 O9.8 S
• Title of publication: Dinuclear complexes of a pseudocalixarene macrocycle: structural consequences of intramolecular hydrogen bonding.
• Authors of publication: Fontecha, Julia Barreira; Goetz, Sandrine; McKee, Vickie
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 5
• Pages of publication: 923 - 929
• a: 11.8935 ± 0.0008 Å
• b: 19.5914 ± 0.0013 Å
• c: 32.009 ± 0.002 Å
• α: 90°
• β: 100.683 ± 0.001°
• γ: 90°
• Cell volume: 7329.2 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0925
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1874
• Weighted residual factors for all reflections included in the refinement: 0.2055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No