Information card for entry 7038319

Structure parameters

• Formula: C25 H36 Br Fe O3 P2 Re
• Calculated formula: C25 H36 Br Fe O3 P2 Re
• 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: 19.2513 ± 0.0003 Å
• b: 9.513 ± 0.0002 Å
• c: 29.6151 ± 0.0005 Å
• α: 90°
• β: 99.594 ± 0.001°
• γ: 90°
• Cell volume: 5347.78 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0349
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0603
• Weighted residual factors for all reflections included in the refinement: 0.0627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No