Information card for entry 4330875

Structure parameters

• Formula: C37 H54.8 N9 O4.9
• Calculated formula: C37 H45 N9 O1.4
• 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: 11.235 ± 0.002 Å
• b: 13.727 ± 0.003 Å
• c: 17.366 ± 0.004 Å
• α: 68.096 ± 0.007°
• β: 79.188 ± 0.007°
• γ: 66.159 ± 0.007°
• Cell volume: 2270.7 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1326
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No