Information card for entry 7000322

Structure parameters

• Formula: C13 H15 Cu2 N5 O6
• Calculated formula: C13 H15 Cu2 N5 O6
• 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: 13.7587 ± 0.0011 Å
• b: 8.1512 ± 0.0006 Å
• c: 15.7527 ± 0.0013 Å
• α: 90°
• β: 102.603 ± 0.002°
• γ: 90°
• Cell volume: 1724.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1511
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1333
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No