Information card for entry 4316129

Structure parameters

• Formula: C17 H18 B F4 N4 O3 Re
• Calculated formula: C17 H18 B F4 N4 O3 Re
• SMILES: [Re]1([n]2cc(ccc2c2[n]1cc(cc2)C)C)([NH]=C(N)C)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: Superbasic Amidine Monodentate Ligands in fac-[Re(CO)3(5,5'-Me2bipy)(Amidine)]BF4 Complexes: Dependence of Amidine Configuration on the Remote Nitrogen Substituents
• Authors of publication: Theshini Perera; Frank R. Fronczek; Patricia A. Marzilli; Luigi G. Marzilli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7035 - 7045
• a: 13.04 ± 0.003 Å
• b: 12.143 ± 0.003 Å
• c: 13.423 ± 0.004 Å
• α: 90°
• β: 103.453 ± 0.012°
• γ: 90°
• Cell volume: 2067.1 ± 0.9 ų
• Cell temperature: 180 ± 0.5 K
• Ambient diffraction temperature: 180 ± 0.5 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: 0.094
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No