Information card for entry 7007943

Structure parameters

• Formula: C64 H90 N10 Ni2 O17
• Calculated formula: C61 H85 N9 Ni2 O15
• 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: 13.3462 ± 0.0005 Å
• b: 31.9837 ± 0.0013 Å
• c: 16.4255 ± 0.0006 Å
• α: 90°
• β: 99.614 ± 0.001°
• γ: 90°
• Cell volume: 6912.9 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0902
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1767
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No