Information card for entry 7004313

Structure parameters

• Formula: C18 H12 Br N4 O4 Re
• Calculated formula: C18 H12 Br N4 O4 Re
• SMILES: [Re]1(C#[O])(C#[O])([N]#CC)([N]#CC)[n]2c3c(ccc2)C(=O)C(=O)c2c3[n]1ccc2.[Br-]
• Title of publication: Substitution reactions with [ReBr2(CO)2(NCCH3)2]−: a convenient route to complexes with the cis-[Re(CO)2]+ core
• Authors of publication: Kromer, Lukas; Spingler, Bernhard; Alberto, Roger
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 42
• Pages of publication: 5800 - 5806
• a: 16.7319 ± 0.0014 Å
• b: 7.0306 ± 0.0004 Å
• c: 16.9965 ± 0.0014 Å
• α: 90°
• β: 93.37 ± 0.01°
• γ: 90°
• Cell volume: 1995.9 ± 0.3 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No