Information card for entry 7015939

Structure parameters

• Formula: C72 H71 Fe N15 O43 S2
• Calculated formula: C72 H71 Fe N15 O43 S2
• 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: 13.8873 ± 0.0002 Å
• b: 24.0212 ± 0.0003 Å
• c: 31.2772 ± 0.0004 Å
• α: 90°
• β: 101.126 ± 0.001°
• γ: 90°
• Cell volume: 10237.6 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.091
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2163
• Weighted residual factors for all reflections included in the refinement: 0.232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No