Information card for entry 7108025

Structure parameters

• Common name: H2A
• Formula: C183 H209 Fe2 N53 O46 S2
• Calculated formula: C183 H203 Fe2 N53 O46 S2
• SMILES: [Fe]123([n]4c(cccc4)c4[n]1cc(cc4)CNC(=O)Nc1ccccc1NC(=O)Nc1ccc(N(=O)=O)cc1)([n]1c(cccc1)c1[n]2cc(cc1)CNC(=O)Nc1ccccc1NC(=O)Nc1ccc(N(=O)=O)cc1)[n]1c(cccc1)c1[n]3cc(cc1)CNC(=O)Nc1ccccc1NC(=O)Nc1ccc(N(=O)=O)cc1.S(=O)(=O)([O-])[O-].O.N(C=O)(C)C.O.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(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: 18.2186 ± 0.0016 Å
• b: 19.1483 ± 0.0017 Å
• c: 35.531 ± 0.003 Å
• α: 85.896 ± 0.002°
• β: 88.045 ± 0.002°
• γ: 63.311 ± 0.002°
• Cell volume: 11046.1 ± 1.7 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: 0.1725
• Residual factor for significantly intense reflections: 0.1014
• Weighted residual factors for significantly intense reflections: 0.2794
• Weighted residual factors for all reflections included in the refinement: 0.3139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No