Information card for entry 4034978

Structure parameters

• Formula: C52 H58 Cs N9 O4
• Calculated formula: C52 H58 Cs N9 O4
• Title of publication: Pyrrole- and Naphthobipyrrole-Strapped Calix[4]pyrroles as Azide Anion Receptors.
• Authors of publication: Kim, Seung Hyeon; Lee, Juhoon; Vargas-Zúñiga, Gabriela I; Lynch, Vincent M.; Hay, Benjamin P.; Sessler, Jonathan L.; Kim, Sung Kuk
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 5
• Pages of publication: 2686 - 2693
• a: 11.4274 ± 0.0009 Å
• b: 21.057 ± 0.0014 Å
• c: 20.4912 ± 0.0015 Å
• α: 90°
• β: 101.302 ± 0.004°
• γ: 90°
• Cell volume: 4835.1 ± 0.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.0609
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1257
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No