Information card for entry 7108024

Structure parameters

• Common name: H1b
• Formula: C87 H89 N23 Ni O21 S
• Calculated formula: C87 H89 N23 Ni O21 S
• Title of publication: Ion-pair triple helicates and mesocates self-assembled from ditopic 2,2'-bipyridine-bis(urea) ligands and Ni(II) or Fe(II) sulfate salts
• Authors of publication: Radu Custelcean; Peter V. Bonnesen; Benjamin D. Roach; Nathan C. Duncan
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 7438
• a: 13.7888 ± 0.0011 Å
• b: 19.135 ± 0.0015 Å
• c: 19.5872 ± 0.0016 Å
• α: 95.997 ± 0.002°
• β: 104.132 ± 0.002°
• γ: 108.688 ± 0.002°
• Cell volume: 4652.6 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.0667
• Weighted residual factors for significantly intense reflections: 0.1967
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No