Information card for entry 2200160

Structure parameters

• Chemical name: 2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline tricarbonyl acetonitrile rhenium hexafluorophosphate
• Formula: C31 H23 F6 N3 O3 P Re
• Calculated formula: C31 H23 F6 N3 O3 P Re
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([N]#CC)[n]2c(C)cc(c3ccccc3)c3c2c2c(cc3)c(cc([n]12)C)c1ccccc1.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Acetonitriletricarbonyl(2,9-dimethyl-4,7-diphenyl-1,10-phenanthroline)rhenium(I) hexafluorophosphate
• Authors of publication: Sun, Shih-Sheng; Zavalij, Peter Y.; Lees, Alistair J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: m119 - m121
• a: 10.2648 ± 0.0005 Å
• b: 23.4667 ± 0.0011 Å
• c: 13.204 ± 0.0006 Å
• α: 90°
• β: 103.847 ± 0.001°
• γ: 90°
• Cell volume: 3088.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0745
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes