Information card for entry 2021195

Structure parameters

• Chemical name: <i>fac</i>-Tricarbonylchlorido[1-(4-fluorocinnamoyl)-3-(pyridin-2-yl-κ<i>N</i>)pyrazole-κ<i>N</i>^2^]rhenium(I)
• Formula: C20 H12 Cl F N3 O4 Re
• Calculated formula: C20 H12 Cl F N3 O4 Re
• SMILES: [Re]1(C#[O])(Cl)([n]2ccccc2c2[n]1n(cc2)C(=O)/C=C/c1ccc(F)cc1)(C#[O])C#[O]
• Title of publication: Supramolecular structures of rhenium(I) complexes mediated by ligand planarity <i>via</i> the interplay of substituents
• Authors of publication: Mark-Lee, Wun Fui; Chong, Yan Yi; Kassim, Mohammad B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• a: 7.2479 ± 0.0005 Å
• b: 8.1177 ± 0.0005 Å
• c: 16.9716 ± 0.0012 Å
• α: 81.374 ± 0.003°
• β: 86.946 ± 0.004°
• γ: 81.339 ± 0.003°
• Cell volume: 975.51 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0553
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1259
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes