Information card for entry 7005459

Structure parameters

• Formula: C13 H12 Br Mn N2 O5
• Calculated formula: C13 H12 Br Mn N2 O5
• SMILES: [Mn]1(Br)([n]2ccccc2C=[N]1CC(=O)OCC)(C#[O])(C#[O])C#[O]
• Title of publication: Pyridine-2-carboxaldehyde as ligand: synthesis and derivatization of carbonyl complexes.
• Authors of publication: Alvarez, Celedonio M.; García-Rodríguez, Raúl; Miguel, Daniel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 32
• Pages of publication: 3546 - 3554
• a: 6.9586 ± 0.0017 Å
• b: 7.873 ± 0.0019 Å
• c: 15.422 ± 0.004 Å
• α: 94.524 ± 0.005°
• β: 102.427 ± 0.005°
• γ: 97.655 ± 0.005°
• Cell volume: 812.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1017
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No