Information card for entry 7108027

Structure parameters

• Common name: M2a
• Formula: C87 H90 Fe N18 O10 S
• Calculated formula: C87 H90 Fe N18 O10 S
• SMILES: [Fe]123([n]4c(cccc4)c4[n]1cc(cc4)CNC(=O)Nc1ccccc1NC(=O)Nc1ccc(cc1)C(C)(C)C)([n]1c(cccc1)c1[n]2cc(cc1)CNC(=O)Nc1ccccc1NC(=O)Nc1ccc(cc1)C(C)(C)C)[n]1c(cccc1)c1[n]3cc(cc1)CNC(=O)Nc1ccccc1NC(=O)Nc1ccc(cc1)C(C)(C)C.S(=O)(=O)([O-])[O-]
• 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: 15.318 ± 0.002 Å
• b: 18.423 ± 0.003 Å
• c: 19.119 ± 0.003 Å
• α: 85.524 ± 0.003°
• β: 85.02 ± 0.003°
• γ: 78.522 ± 0.003°
• Cell volume: 5257.4 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1604
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2409
• Weighted residual factors for all reflections included in the refinement: 0.2709
• Goodness-of-fit parameter for all reflections included in the refinement: 0.878
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No