Information card for entry 4348664

Structure parameters

• Formula: C12 H20 Br2 N O4 Re
• Calculated formula: C12 H20 Br2 N O4 Re
• SMILES: [Re](C#[O])(C#[O])(C#[O])(C#[O])(Br)Br.C(C)[N+](CC)(CC)CC
• Title of publication: Kinetics and Mechanism of CO Exchange in fac-[MBr2(solvent)(CO)3](-) (M = Re, (99)Tc).
• Authors of publication: Frei, Angelo; Sidler, David; Mokolokolo, Pennie; Braband, Henrik; Fox, Thomas; Spingler, Bernhard; Roodt, Andreas; Alberto, Roger
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 18
• Pages of publication: 9352 - 9360
• a: 7.3143 ± 0.0003 Å
• b: 20.0387 ± 0.0006 Å
• c: 12.5146 ± 0.0004 Å
• α: 90°
• β: 103.754 ± 0.004°
• γ: 90°
• Cell volume: 1781.66 ± 0.11 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No