Information card for entry 7043480

Structure parameters

• Formula: C45 H36 Cr F18 N12 P3
• Calculated formula: C45 H36 Cr F18 N12 P3
• SMILES: [Cr]1234([n]5ccccc5c5[n]1c(ccc5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(c2[n]4cccc2)c(nc1c1ncccc1)c1ncccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC.N#CC.N#CC
• Title of publication: CrIII as an alternative to RuII in metallo-supramolecular chemistry
• Authors of publication: Zare, Davood; Doistau, Benjamin; Nozary, Homayoun; Besnard, Céline; Guénée, Laure; Suffren, Yan; Pelé, Anne-Laure; Hauser, Andreas; Piguet, Claude
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.7176 ± 0.0005 Å
• b: 43.7623 ± 0.0013 Å
• c: 9.391 ± 0.0003 Å
• α: 90°
• β: 102.712 ± 0.004°
• γ: 90°
• Cell volume: 5098.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0727
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1398
• Weighted residual factors for all reflections included in the refinement: 0.1506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No