Information card for entry 7037358

Structure parameters

• Formula: C32 H34 Mo2 N6 O10
• Calculated formula: C32 H34 Mo2 N6 O10
• SMILES: [Mo]1234(OC(=O)CNC(=O)C[N]5[Mo]67(OC(=O)CNC(=O)C[N]2=Cc2[n]1cccc2)([n]1ccccc1C=5)(C#[O])(C#[O])[CH2]=[C]6(C7)C)(C#[O])(C#[O])[CH2]=[C]3(C4)C
• 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: 14.364 ± 0.003 Å
• b: 15.562 ± 0.003 Å
• c: 21.783 ± 0.004 Å
• α: 75.094 ± 0.004°
• β: 79.901 ± 0.004°
• γ: 67.876 ± 0.004°
• Cell volume: 4342.1 ± 1.5 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1584
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1269
• Goodness-of-fit parameter for all reflections included in the refinement: 0.734
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No