Information card for entry 7108026

Structure parameters

• Common name: M1a
• Formula: C95 H107 N21 Ni O12 S
• Calculated formula: C95 H107 N21 Ni O12 S
• SMILES: [Ni]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-].O=CN(C)C.CC#N.O=CN(C)C
• 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: 17.7602 ± 0.0016 Å
• b: 14.478 ± 0.0013 Å
• c: 40.446 ± 0.004 Å
• α: 90°
• β: 99.418 ± 0.002°
• γ: 90°
• Cell volume: 10259.8 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1081
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1903
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No