Information card for entry 7037356

Structure parameters

• Formula: C27 H24 Mn2 N6 O13
• Calculated formula: C27 H24 Mn2 N6 O13
• SMILES: [Mn]12(OC(=O)CNC(=O)C[N]3[Mn](OC(=O)CNC(=O)C[N]2=Cc2[n]1cccc2)([n]1ccccc1C=3)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O].OC
• 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: 12.307 ± 0.01 Å
• b: 11.341 ± 0.009 Å
• c: 24.874 ± 0.019 Å
• α: 90°
• β: 94.052 ± 0.015°
• γ: 90°
• Cell volume: 3463 ± 5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2075
• Residual factor for significantly intense reflections: 0.0775
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1789
• Goodness-of-fit parameter for all reflections included in the refinement: 0.839
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No