Information card for entry 7043473

Structure parameters

• Formula: C30 H30 Cl3 Cr N8 O2
• Calculated formula: C30 H30 Cl3 Cr N8 O2
• SMILES: c1cccc2c3c(c4ccccn4)nc(c4[n]3[Cr]([n]12)(Cl)(Cl)([n]1ccccc41)Cl)c1ccccn1.N(C=O)(C)C.N(C=O)(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: 8.7153 ± 0.0002 Å
• b: 21.0542 ± 0.0006 Å
• c: 17.6197 ± 0.0004 Å
• α: 90°
• β: 92.109 ± 0.002°
• γ: 90°
• Cell volume: 3230.91 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0326
• Weighted residual factors for significantly intense reflections: 0.0865
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No