Information card for entry 7108364

Structure parameters

• Formula: C108 H156 Br3 N57 Ni9 O7
• Calculated formula: C108 H156 Br3.04 N57 Ni9 O7
• Title of publication: Anion coordination by metallamacrocycles: a cryptand-like cavity
• Authors of publication: Jordi Esteban; Merce Font-Bardia; Albert Escuer
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 9777
• a: 18.0774 ± 0.0008 Å
• b: 18.0774 ± 0.0008 Å
• c: 72.889 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 20628.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.1676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No