Information card for entry 4330876

Structure parameters

• Formula: C53 H85 F N10 O2
• Calculated formula: C53 H85 F N10 O2
• SMILES: CN1Cc2ccc(C3(C)c4ccc(CN(C)Cc5ccc(C(C)(c6ccc(C1)[nH]6)c1ccc(CN(Cc6ccc3[nH]6)C)[nH]1)[nH]5)[nH]4)[nH]2.C(CCC)[N+](CCCC)(CCCC)CCCC.O.O.[F-]
• Title of publication: A Tripyrrolylmethane-Based Macrobicyclic Triazacryptand: X-ray Structure, Size-Selective Anion Binding, and Fluoride-Ion-Mediated Proton-Deuterium Exchange Studies
• Authors of publication: Tapas Guchhait; Ganesan Mani; Carola Schulzke; Anakuthil Anoop
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 11635 - 11644
• a: 13.2318 ± 0.0016 Å
• b: 17.875 ± 0.002 Å
• c: 23.693 ± 0.003 Å
• α: 90°
• β: 106.13 ± 0.004°
• γ: 90°
• Cell volume: 5383.2 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.2233
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No