Information card for entry 8101676

Structure parameters

• Chemical name: t-butylisocyanide-tricarbonyl-1,10-phenanthroline-rhenium(I)- trifluormethanesulfonate
• Formula: C21 H17 F3 N3 O6 Re S
• Calculated formula: C21 H17 F3 N3 O6 Re S
• SMILES: [Re]1([n]2cccc3ccc4ccc[n]1c4c23)(C#[O])(C#[O])(C#[O])C#[N]C(C)(C)C.O=S(=O)([O-])C(F)(F)F
• Title of publication: Crystal structure of tert-butylisocyanide-tricarbonyl-1,10-phenanthroline- rhenium(I) trifluormethanesulfonate, [Re(C~5~H~9~N)(CO)~3~(C~12~H~8~N~2~)] (F~3~CSO~3~)
• Authors of publication: B. Aechter; J. Knizek; H. Nöth; W. Beck
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 1
• Pages of publication: 107 - 109
• a: 11.931 ± 0.001 Å
• b: 14.313 ± 0.001 Å
• c: 14.804 ± 0.001 Å
• α: 91.63 ± 0.01°
• β: 102.74 ± 0.01°
• γ: 102.52 ± 0.01°
• Cell volume: 2399.4 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections: 0.2627
• Weighted residual factors for significantly intense reflections: 0.2023
• Goodness-of-fit parameter for all reflections: 1.171
• Goodness-of-fit parameter for significantly intense reflections: 0.942
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No