Information card for entry 4345798

Structure parameters

• Formula: C20 H15 F3 N3 O7 Re S
• Calculated formula: C20 H15 F3 N3 O7 Re S
• SMILES: [Re]1([n]2cccc3ccc4c([n]1ccc4)c23)([N]1=C(OCC1)C)(C#[O])(C#[O])C#[O].S(=O)(=O)(C(F)(F)F)[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: 7.882 ± 0.0003 Å
• b: 14.4897 ± 0.0005 Å
• c: 19.0979 ± 0.0006 Å
• α: 90°
• β: 94.094 ± 0.002°
• γ: 90°
• Cell volume: 2175.56 ± 0.13 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0215
• Residual factor for significantly intense reflections: 0.0168
• Weighted residual factors for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections included in the refinement: 0.0363
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No