Information card for entry 7114126

Structure parameters

• Formula: C72 H68 N6 O
• Calculated formula: C72 H68 N6 O
• SMILES: [nH]1c2ccc1C(c1[nH]c(cc1)C(c1[nH]c(cc1)C(c1[nH]c(cc1)C(c1[nH]c(cc1)C(c1[nH]c(cc1)C2(C)C)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1.O
• Title of publication: Self-assembled calix[6]pyrrole capsules: solid-state encapsulation of different guests in preorganized calix[6]pyrrole capsules
• Authors of publication: Turner, Boaz; Shterenberg, Alexander; Kapon, Moshe; Botoshansky, Mark; Suwinska, Kinga; Eichen, Yoav
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 7
• Pages of publication: 726
• a: 13.597 ± 0.0005 Å
• b: 13.933 ± 0.0005 Å
• c: 16.733 ± 0.0008 Å
• α: 67.387 ± 0.002°
• β: 76.91 ± 0.002°
• γ: 84.882 ± 0.001°
• Cell volume: 2850.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1176
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1466
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No