Information card for entry 4328513

Structure parameters

• Formula: C16 H17 Br N3 O7 Re
• Calculated formula: C16 H17 Br N3 O7 Re
• SMILES: [Re]1(Br)([n]2ccccc2C=[N]1CC(=O)NCC(=O)O)(C#[O])(C#[O])C#[O].O=C(C)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: 9.562 ± 0.002 Å
• b: 9.795 ± 0.003 Å
• c: 21.767 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2038.7 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No