Information card for entry 7043484

Structure parameters

• Formula: C39 H43 Cl6 Cr2 N9 O3
• Calculated formula: C39 H43 Cl6 Cr2 N9 O3
• SMILES: [Cr]12(Cl)(Cl)(Cl)[n]3ccccc3c3[n]1c(c1[n]2cccc1)c1[n]2[Cr](Cl)(Cl)(Cl)([n]4ccccc4c32)[n]2ccccc12.O=C1N(CCC1)C.O=C1N(C)CCC1.O=C1N(C)CCC1
• 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: 18.90091 ± 0.00013 Å
• b: 18.90091 ± 0.00013 Å
• c: 21.121 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6534.47 ± 0.09 ų
• Cell temperature: 180.1 ± 0.3 K
• Ambient diffraction temperature: 180.1 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1114
• Weighted residual factors for all reflections included in the refinement: 0.114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No