Information card for entry 4026798

Structure parameters

• Formula: C61 H96 F N9
• Calculated formula: C61 H96 F N9
• SMILES: C1c2ccc(C(CC)(CC)c3ccc(CN4Cc5ccc(C(CC)(CC)c6ccc(CN1Cc1ccc(C(CC)(CC)c7ccc(C4)[nH]7)[nH]1)[nH]6)[nH]5)[nH]3)[nH]2.[F-].C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Dipyrrolylmethane-based Macrobicyclic Azacryptand: Synthesis, X-ray Structures, Conformational and Anion Binding Properties
• Authors of publication: Tapas Guchhait; Ganesan Mani
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 10114 - 10121
• a: 13.148 ± 0.003 Å
• b: 23.572 ± 0.006 Å
• c: 19.584 ± 0.005 Å
• α: 90°
• β: 100.538 ± 0.008°
• γ: 90°
• Cell volume: 5967 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.186
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.2212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No