Information card for entry 4345800

Structure parameters

• Formula: C21 H14 N3 O3 Re
• Calculated formula: C21 H14 N3 O3 Re
• SMILES: [Re]12([n]3c(CC4N1c1c(C=C4)ccc4ccc[n]2c14)cccc3)(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: 7.7297 ± 0.0003 Å
• b: 8.897 ± 0.0004 Å
• c: 14.9606 ± 0.0007 Å
• α: 73.272 ± 0.003°
• β: 81.506 ± 0.003°
• γ: 64.317 ± 0.002°
• Cell volume: 887.66 ± 0.07 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.051
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.308
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No