Information card for entry 7015937

Structure parameters

• Formula: C56 H65 Cl2 Fe N7 O21
• Calculated formula: C56 H65 Cl2 Fe N7 O21
• SMILES: [Fe]123([n]4c(ccc(C(=O)OCC)c4)c4ccc(c[n]14)C(=O)OCC)([n]1c(ccc(C(=O)OCC)c1)c1ccc(c[n]21)C(=O)OCC)[n]1c(ccc(C(=O)OCC)c1)c1ccc(C(=O)OCC)c[n]31.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].N#CC.CC(C)OC(C)C
• Title of publication: Discriminating octahedral transition metal ions: highly selective tripodal tris-(2,2'-bipyridine) functionalized piperazine cyclophane receptor for Cu(2+) ions.
• Authors of publication: Raatikainen, Kari; Huuskonen, Juhani; Rissanen, Kari
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 21
• Pages of publication: 5706 - 5710
• a: 14.9147 ± 0.0002 Å
• b: 24.562 ± 0.0004 Å
• c: 16.545 ± 0.0002 Å
• α: 90°
• β: 94.707 ± 0.001°
• γ: 90°
• Cell volume: 6040.57 ± 0.15 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0976
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No