Information card for entry 7004310

Structure parameters

• Formula: C22 H34 Br N12 O7 Re
• Calculated formula: C22 H31 Br N12 O7 Re
• SMILES: [Re](C#[O])(C#[O])([N]#CC)([N]#CC)([n]1c2c(nc([nH]c2=O)N)n(c1)CC)[n]1c2c(nc([nH]c2=O)N)n(c1)CC.[Br-].CO.CO.O
• 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: 10.3611 ± 0.0007 Å
• b: 27.153 ± 0.002 Å
• c: 11.603 ± 0.0008 Å
• α: 90°
• β: 105.975 ± 0.007°
• γ: 90°
• Cell volume: 3138.3 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.159
• Weighted residual factors for all reflections included in the refinement: 0.1663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No