Information card for entry 7037352

Structure parameters

• Formula: C24 H18 Mn2 N4 O10
• Calculated formula: C24 H18 Mn2 N4 O10
• SMILES: C(#[O])[Mn]12(C#[O])(C#[O])[n]3ccccc3C=[N]1CCC(=O)O[Mn]1(C#[O])(C#[O])(C#[O])[n]3ccccc3C=[N]1CCC(=O)O2
• Title of publication: Metallamacrocycle formation through dimerization of metal bioconjugates derived from amino acids and peptides.
• Authors of publication: Álvarez, Celedonio M; García-Rodríguez, Raúl; Miguel, Daniel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 963 - 972
• a: 8.9982 ± 0.0016 Å
• b: 7.7028 ± 0.0013 Å
• c: 18.876 ± 0.003 Å
• α: 90°
• β: 95.086 ± 0.004°
• γ: 90°
• Cell volume: 1303.2 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 0.865
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No