Information card for entry 7043481

Structure parameters

• Formula: C30 H20 Cl6 Cr2 N6
• Calculated formula: C30 H20 Cl6 Cr2 N6
• SMILES: c1ccc2[n]([Cr]3([n]4c(cc(cc24)c2cc4c5cccc[n]5[Cr]5([n]4c(c2)c2[n]5cccc2)(Cl)(Cl)Cl)c2[n]3cccc2)(Cl)(Cl)Cl)c1
• 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: 13.61144 ± 0.00009 Å
• b: 13.61144 ± 0.00009 Å
• c: 24.0699 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4459.46 ± 0.07 ų
• Cell temperature: 179.9 ± 0.3 K
• Ambient diffraction temperature: 179.9 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No