Information card for entry 7030619

Structure parameters

• Formula: C66 H72 B6 Cu6 F24 N18 O3
• Calculated formula: C66 H66 B5.98 Cu6 F23.94 N18 O3.003
• Title of publication: A unique chair-shaped hexanuclear Cu(I) metallamacrocyclic C2H4 adduct encapsulating a BF4− anion
• Authors of publication: Maekawa, Masahiko; Nabei, Atsuhiro; Tominaga, Toshi; Sugimoto, Kunihisa; Minematsu, Toshie; Okubo, Takashi; Kuroda-Sowa, Takayoshi; Munakata, Megumu; Kitagawa, Susumu
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 3
• Pages of publication: 415 - 417
• a: 27.6972 ± 0.0015 Å
• b: 27.6972 ± 0.0015 Å
• c: 19.8549 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13190.8 ± 1.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.15
• Residual factor for significantly intense reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.3126
• Weighted residual factors for all reflections included in the refinement: 0.3483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.895
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7000324
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No