Information card for entry 7007923

Structure parameters

• Formula: C30 H38 Fe2 N6 O13
• Calculated formula: C30 H38 Fe2 N6 O13
• SMILES: [Fe]12345O[Fe]6789OC(=O)C[N]%107CC#CC[N]4(Cc4[n]3c(ccc4)C[N]5(CC#CC[N]9(Cc3[n]8c(C%10)ccc3)CC(=O)O6)CC(=O)O1)CC(=O)O2.O.O.O.O
• Title of publication: Synthesis of a novel dinucleating aminocarboxylate macrocycle and structures of its dinuclear complexes with di- and trivalent transition and lanthanide metal ions.
• Authors of publication: Brunner, Jens; Pritzkow, Hans; Krämer, Roland
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 2
• Pages of publication: 338 - 343
• a: 13.167 ± 0.0014 Å
• b: 20.343 ± 0.002 Å
• c: 11.6337 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3116.2 ± 0.6 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0615
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No