Information card for entry 4330878

Structure parameters

• Formula: C37 H54 Br3 N9 O3
• Calculated formula: C37 H48 Br3 N9
• SMILES: [Br-].[Br-].[Br-].CC12c3ccc(C[NH+](C)Cc4ccc(C(C)(c5ccc(C[NH+](C)Cc6ccc1[nH]6)[nH]5)c1ccc(C[NH+](Cc5ccc2[nH]5)C)[nH]1)[nH]4)[nH]3
• 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: 10.9136 ± 0.0017 Å
• b: 10.833 ± 0.0017 Å
• c: 35.836 ± 0.006 Å
• α: 90°
• β: 90.688 ± 0.006°
• γ: 90°
• Cell volume: 4236.5 ± 1.2 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: 0.1069
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No