Information card for entry 2241556

Structure parameters

• Chemical name: <i>fac</i>-Tricarbonyl(cyclohexyl isocyanide-κ<i>C</i>)(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)rhenium(I)
• Formula: C20 H17 N2 O5 Re
• Calculated formula: C20 H17 N2 O5 Re
• SMILES: [Re]1([n]2c(C(=O)O1)ccc1ccccc21)(C#[O])(C#[O])(C#[O])C#[N]C1CCCCC1
• Title of publication: Crystal structure of <i>fac</i>-tricarbonyl(cyclohexyl isocyanide-κ<i>C</i>)(quinoline-2-carboxylato-κ^2^<i>N</i>,<i>O</i>)rhenium(I)
• Authors of publication: Triantis, Charalampos; Shegani, Antonio; Kiritsis, Christos; Raptopoulou, Catherine; Psycharis, Vassilis; Pelecanou, Maria; Pirmettis, Ioannis; Papadopoulos, Minas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 358 - 362
• a: 7.1529 ± 0.0001 Å
• b: 29.5703 ± 0.0005 Å
• c: 9.6309 ± 0.0002 Å
• α: 90°
• β: 105.572 ± 0.001°
• γ: 90°
• Cell volume: 1962.29 ± 0.06 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 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: 0.0458
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes