Information card for entry 7004312

Structure parameters

• Formula: C16 H14 Br N4 O2 Re
• Calculated formula: C16 H14 Br N4 O2 Re
• SMILES: [Re]1(C#[O])(C#[O])([N]#CC)([N]#CC)[n]2c(cccc2)c2cccc[n]12.[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: 13.6113 ± 0.0008 Å
• b: 9.9206 ± 0.0005 Å
• c: 14.5778 ± 0.0011 Å
• α: 90°
• β: 109.508 ± 0.008°
• γ: 90°
• Cell volume: 1855.5 ± 0.2 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: 0.0865
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No