Information card for entry 4033513

Structure parameters

• Formula: C42 H55 Cl3 Cs N8 O5.5
• Calculated formula: C42 H53.5 Cl3 Cs N8 O5.5
• 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: 11.441 ± 0.0012 Å
• b: 14.034 ± 0.002 Å
• c: 15.161 ± 0.0018 Å
• α: 85.082 ± 0.007°
• β: 81.85 ± 0.007°
• γ: 69.799 ± 0.007°
• Cell volume: 2259.7 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1399
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.468
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No