Information card for entry 7038320

Structure parameters

• Formula: C25 H36 Br Co F6 O3 P3 Re
• Calculated formula: C25 H36 Br Co F6 O3 P3 Re
• SMILES: [Re]1(Br)([P]([c]23[cH]4[Co]56789%102([cH]3[cH]5[cH]46)[c]2([cH]7[cH]8[cH]9[cH]%102)[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)(C#[O])(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Spectroscopic, structural and computational analysis of [Re(CO)3(dippM)Br](n+) (dippM = 1,1'-bis(diiso-propylphosphino)metallocene, M = Fe, n = 0 or 1; M = Co, n = 1).
• Authors of publication: Furneaux, Aliza G.; Piro, Nicholas A.; Hernández Sánchez, Raúl; Gramigna, Kathryn M.; Fey, Natalie; Robinson, Michael J.; Kassel, W. Scott; Nataro, Chip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 11
• Pages of publication: 4819 - 4827
• a: 10.5609 ± 0.0002 Å
• b: 15.9498 ± 0.0003 Å
• c: 36.5874 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6162.94 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.209
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No