Information card for entry 4035759

Structure parameters

• Formula: C145.6 H196.4 Cl2 F5.2 N16
• Calculated formula: C145.6 H196.4 Cl2 F5.2 N16
• Title of publication: Switching from Negative-Cooperativity to No-Cooperativity in the Binding of Ion-Pair Dimers by a Bis(calix[4]pyrrole) Macrocycle.
• Authors of publication: Molina-Muriel, Ricardo; Aragay, Gemma; Escudero-Adán, Eduardo C; Ballester, Pablo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 21
• Pages of publication: 13507 - 13514
• a: 12.5876 ± 0.0002 Å
• b: 22.9066 ± 0.0004 Å
• c: 24.9791 ± 0.0004 Å
• α: 106.21 ± 0.0014°
• β: 90.5433 ± 0.0013°
• γ: 95.2728 ± 0.0013°
• Cell volume: 6882.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1522
• Residual factor for significantly intense reflections: 0.1046
• Weighted residual factors for significantly intense reflections: 0.3132
• Weighted residual factors for all reflections included in the refinement: 0.3467
• Goodness-of-fit parameter for all reflections included in the refinement: 1.412
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No