Information card for entry 2205257

Structure parameters

• Chemical name: fac-Tricarbonyl(2,9-dimethyl-1,10-phenanthroline)(2,6-dimethylphenyl isocyanide)rhenium(I) hexafluorophosphate
• Formula: C26 H21 F6 N3 O3 P Re
• Calculated formula: C26 H21 F6 N3 O3 P Re
• SMILES: [Re]1([n]2c3c4[n]1c(C)ccc4ccc3ccc2C)(C#[O])(C#[N]c1c(C)cccc1C)(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: <i>fac</i>-Tricarbonyl(2,9-dimethyl-1,10-phenanthroline)(2,6-dimethylphenyl isocyanide)rhenium(I) hexafluorophosphate
• Authors of publication: John M. Villegas; Stanislav R. Stoyanov; Curtis E. Moore; David M. Eichhorn; D. Paul Rillema
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 3
• Pages of publication: m533 - m534
• a: 14.51 ± 0.004 Å
• b: 11.223 ± 0.004 Å
• c: 17.887 ± 0.005 Å
• α: 90°
• β: 113.53 ± 0.02°
• γ: 90°
• Cell volume: 2670.6 ± 1.5 ų
• Cell temperature: 100 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 significantly intense reflections: 0.0211
• Weighted residual factors for all reflections included in the refinement: 0.0514
• 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: No