Information card for entry 4328515

Structure parameters

• Formula: C16 H18 Br Mo N3 O5
• Calculated formula: C16 H18 Br Mo N3 O5
• SMILES: [Mo]123(Br)([n]4ccccc4C=[N]1CC(=O)NCC(=O)O)(C#[O])(C#[O])[CH2]=[C]2(C3)C
• Title of publication: Iminopyridine Complexes of Manganese, Rhenium, and Molybdenum Derived from Amino Ester Methylserine and Peptides Gly-Gly, Gly-Val, and Gly-Gly-Gly: Self-Assembly of the Peptide Chains
• Authors of publication: Celedonio M. Álvarez; Raúl García-Rodríguez; Daniel Miguel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2984 - 2996
• a: 7.657 ± 0.003 Å
• b: 8.413 ± 0.003 Å
• c: 15.951 ± 0.007 Å
• α: 91.103 ± 0.008°
• β: 90.002 ± 0.009°
• γ: 110.391 ± 0.008°
• Cell volume: 962.9 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0703
• Weighted residual factors for all reflections included in the refinement: 0.0866
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No