Information card for entry 7005457

Structure parameters

• Formula: C9 H5 Br N O4 Re
• Calculated formula: C9 H5 Br N O4 Re
• SMILES: [Re]1(Br)([n]2ccccc2C=[O]1)(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: 10.693 ± 0.003 Å
• b: 8.987 ± 0.003 Å
• c: 11.888 ± 0.003 Å
• α: 90°
• β: 90.21 ± 0.005°
• γ: 90°
• Cell volume: 1142.4 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0282
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No