Information card for entry 4345799

Structure parameters

• Formula: C19 H14 N3 O4 Re
• Calculated formula: C19 H14 N3 O4 Re
• SMILES: [Re]12([n]3c4c(ccc5C=CC(CC6OCC[N]1=6)N2c45)ccc3)(C#[O])(C#[O])C#[O]
• Title of publication: Interligand C-C Coupling between α-Methyl N-Heterocycles and bipy or phen at Rhenium Tricarbonyl Complexes.
• Authors of publication: Arévalo, Rebeca; Riera, Lucía; Pérez, Julio
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 8
• Pages of publication: 4249 - 4252
• a: 8.1541 ± 0.0003 Å
• b: 13.9315 ± 0.0005 Å
• c: 31.2495 ± 0.0009 Å
• α: 90°
• β: 96.044 ± 0.002°
• γ: 90°
• Cell volume: 3530.2 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No