Information card for entry 7102378

Structure parameters

• Formula: C40 H28 Cu4 F24 N12 O4 P4
• Calculated formula: C40 H28 Cu4 F24 N12 O4 P4
• SMILES: c1ccc[n]2c1c1cc[n]3c[n]1[Cu@]2(C#[O])[n]1c[n]2c(cc1)c1cccc[n]1[Cu@]2([n]1c[n]2c(cc1)c1cccc[n]1[Cu@]2([n]1c[n]2c(cc1)c1cccc[n]1[Cu@@]32C#[O])C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].c1ccc[n]2c1c1cc[n]3c[n]1[Cu@@]2(C#[O])[n]1c[n]2c(cc1)c1cccc[n]1[Cu@@]2([n]1c[n]2c(cc1)c1cccc[n]1[Cu@@]2([n]1c[n]2c(cc1)c1cccc[n]1[Cu@]32C#[O])C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Bowl-shaped Cu(I) metallamacrocyclic ethylene and carbonyl adducts as structural analogues of organic calixarenes.
• Authors of publication: Maekawa, Masahiko; Konaka, Hisashi; Minematsu, Toshie; Kuroda-Sowa, Takayoshi; Munakata, Megumu; Kitagawa, Susumu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 48
• Pages of publication: 5179 - 5181
• a: 14.8455 ± 0.0008 Å
• b: 14.8455 ± 0.0008 Å
• c: 12.2984 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2710.4 ± 0.3 ų
• Cell temperature: 150.2 K
• Number of distinct elements: 7
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No