Information card for entry 7043477

Structure parameters

• Formula: C26 H28 Cl3 Cr N6 O
• Calculated formula: C26 H28 Cl3 Cr N6 O
• SMILES: [Cr]12(Cl)(Cl)(Cl)[n]3c(c4[n]1c1ccccc1n4CC)cccc3c1[n]2c2c(n1CC)cccc2.O=CN(C)C
• 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: 8.32377 ± 0.00013 Å
• b: 17.0177 ± 0.0003 Å
• c: 19.4862 ± 0.0003 Å
• α: 90°
• β: 96.8929 ± 0.0016°
• γ: 90°
• Cell volume: 2740.3 ± 0.08 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0383
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No