Information card for entry 4036792

Structure parameters

• Formula: C48 H94 Cl8 N12 O9
• Calculated formula: C48 H80 Cl8 N12 O9.002
• Title of publication: From 2 + 2 to 8 + 8 Condensation Products of Diamine and Dialdehyde: Giant Container-Shaped Macrocycles for Multiple Anion Binding.
• Authors of publication: Gregoliński, Janusz; Ślepokura, Katarzyna; Paćkowski, Tomasz; Panek, Jarosław; Stefanowicz, Piotr; Lisowski, Jerzy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 13
• Pages of publication: 5285 - 5294
• a: 13.699 ± 0.004 Å
• b: 14.041 ± 0.004 Å
• c: 16.705 ± 0.005 Å
• α: 90°
• β: 94.07 ± 0.03°
• γ: 90°
• Cell volume: 3205.1 ± 1.6 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1547
• Residual factor for significantly intense reflections: 0.114
• Weighted residual factors for significantly intense reflections: 0.2515
• Weighted residual factors for all reflections included in the refinement: 0.2672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.192
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No