Information card for entry 2239668

Structure parameters

• Chemical name: <i>fac</i>-[1,2-Bis(pyridin-4-yl)ethane-κ<i>N</i>]tricarbonyl(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')rhenium(I) hexafluoridophosphate acetonitrile monosolvate
• Formula: C29 H23 F6 N5 O3 P Re
• Calculated formula: C29 H23 F6 N5 O3 P Re
• SMILES: [Re]1([n]2cccc3ccc4ccc[n]1c4c23)([n]1ccc(cc1)CCc1ccncc1)(C#[O])(C#[O])C#[O].N#CC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: <i>fac</i>-[1,2-Bis(pyridin-4-yl)ethane-κ<i>N</i>]tricarbonyl(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')rhenium(I) hexafluoridophosphate acetonitrile monosolvate
• Authors of publication: Guilardi, Silvana; Patrocinio, Antonio Otavio Toledo; de Sousa, Sinval Fernandes; Ellena, Javier
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 7
• Pages of publication: m278 - m279
• a: 10.5992 ± 0.0002 Å
• b: 16.1201 ± 0.0003 Å
• c: 17.3449 ± 0.0002 Å
• α: 90°
• β: 100.879 ± 0.001°
• γ: 90°
• Cell volume: 2910.29 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0457
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for all reflections included in the refinement: 0.1089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes