Information card for entry 7243061

Structure parameters

• Chemical name: Rb@18-crown
• Formula: C262.38 H275.18 N18 O85.27 Rb3.98
• Calculated formula: C262.376 H275.172 N18 O85.263 Rb3.982
• Title of publication: 3D supramolecular chiral crystal structures of radical anion salts of (−)-NDI-Δ and possible magnetic phase diagrams
• Authors of publication: Mizuno, Asato; Shuku, Yoshiaki; Suizu, Rie; Tsuchiizu, Masahisa; Awaga, Kunio
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 29
• Pages of publication: 5053 - 5059
• a: 57.3567 ± 0.001 Å
• b: 57.3567 ± 0.001 Å
• c: 29.225 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 96144 ± 3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 5
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.1059
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.92
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No