Information card for entry 7037357

Structure parameters

• Formula: C34 H42 Mo2 N6 O12
• Calculated formula: C34 H42 Mo2 N6 O12
• SMILES: C(#[O])[Mo]1234(C#[O])([CH2]=[C]1(C2)C)[n]1ccccc1C=[N]3CC(=O)NCC(=O)O[Mo]123(C#[O])(C#[O])([CH2]=[C]1(C2)C)[n]1ccccc1C=[N]3CC(=O)NCC(=O)O4.CO.CO
• 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: 9.942 ± 0.003 Å
• b: 10.301 ± 0.003 Å
• c: 19.236 ± 0.005 Å
• α: 90°
• β: 91.241 ± 0.005°
• γ: 90°
• Cell volume: 1969.5 ± 1 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: 0.0581
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0535
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.88
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No