Information card for entry 7007924

Structure parameters

• Formula: C46 H66 N6 O8
• Calculated formula: C46 H66 N6 O8
• SMILES: c12cccc(CN(CC#CCN(Cc3cccc(CN(CC#CCN(C2)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n3)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)n1
• 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: 6.2177 ± 0.0007 Å
• b: 11.8051 ± 0.0012 Å
• c: 16.2832 ± 0.0017 Å
• α: 93.933 ± 0.002°
• β: 97.753 ± 0.002°
• γ: 100.204 ± 0.002°
• Cell volume: 1160.3 ± 0.2 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1108
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No