Information card for entry 4307685

Structure parameters

• Formula: C16 H14 N3 O4 Re
• Calculated formula: C16 H14 N3 O4 Re
• SMILES: [Re]1([n]2ccccc2c2[n]1cccc2)(C#[O])(C#[O])(C#[O])ON=C(C)C
• Title of publication: Synthesis, Structure, and Reactivity of Mononuclear Re(I) Oximato Complexes
• Authors of publication: Luciano Cuesta; Miguel A. Huertos; Dolores Morales; Julio Pérez; Lucía Riera; Víctor Riera; Daniel Miguel; Amador Menéndez-Velázquez; Santiago García-Granda
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2836 - 2845
• a: 6.665 ± 0.002 Å
• b: 14.74 ± 0.005 Å
• c: 8.779 ± 0.003 Å
• α: 90°
• β: 91.498 ± 0.006°
• γ: 90°
• Cell volume: 862.2 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0182
• Residual factor for significantly intense reflections: 0.0171
• Weighted residual factors for significantly intense reflections: 0.0415
• Weighted residual factors for all reflections included in the refinement: 0.042
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No