Information card for entry 7004314

Structure parameters

• Formula: C17 H18 N3 O5 Re
• Calculated formula: C17 H18 N3 O5 Re
• SMILES: [Re]123(C#[O])(C#[O])[n]4c(cccc4)C[N]2(Cc2cccc[n]12)CC(=O)O3.CO
• 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: 8.7181 ± 0.0006 Å
• b: 13.3999 ± 0.001 Å
• c: 15.7069 ± 0.0011 Å
• α: 90°
• β: 100.189 ± 0.008°
• γ: 90°
• Cell volume: 1806 ± 0.2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1387
• Weighted residual factors for all reflections included in the refinement: 0.1428
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No