Information card for entry 4329628

Structure parameters

• Formula: C21 H25 B F4 N5 O3 Re
• Calculated formula: C21 H25 B F4 N5 O3 Re
• SMILES: [Re]1([n]2cc(ccc2c2[n]1cc(cc2)C)C)([NH]=C(N1CCNCC1)C)(C#[O])(C#[O])C#[O].[B](F)(F)(F)[F-]
• Title of publication: New Monodentate Amidine Superbasic Ligands with a Single Configuration in fac-[Re(CO)3(5,5'- or 6,6'-Me2bipyridine)(amidine)]BF4 Complexes
• Authors of publication: Pramuditha Abhayawardhana; Patricia A. Marzilli; Theshini Perera; Frank R. Fronczek; Luigi G. Marzilli
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 7271 - 7283
• a: 11.6155 ± 0.001 Å
• b: 12.964 ± 0.0014 Å
• c: 15.8176 ± 0.0011 Å
• α: 90°
• β: 97.341 ± 0.006°
• γ: 90°
• Cell volume: 2362.3 ± 0.4 ų
• Cell temperature: 95 ± 0.5 K
• Ambient diffraction temperature: 95 ± 0.5 K
• Number of distinct elements: 7
• 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: 0.064
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No