Information card for entry 7224239

Structure parameters

• Chemical name: trans-dipyridylcalix[4]pyrrole
• Formula: C36 H40 N6 O
• Calculated formula: C36 H42 N6 O2
• SMILES: c12C(c3ccc(C(c4ccc([nH]4)C(c4ccc(C(c([nH]2)cc1)(c1ccncc1)C)[nH]4)(C)C)(c1ccncc1)C)[nH]3)(C)C.O.O
• Title of publication: Self-organization of dipyridylcalix[4]pyrrole into a supramolecular cage for dicarboxylates
• Authors of publication: Miyaji, Hidekazu; Kiriyama, Naoaki; Ebihara, Masahiro; Udagawa, Taro
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 17.908 ± 0.01 Å
• b: 12.767 ± 0.007 Å
• c: 14.894 ± 0.008 Å
• α: 90°
• β: 102.821 ± 0.01°
• γ: 90°
• Cell volume: 3320 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1521
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.1972
• Weighted residual factors for all reflections included in the refinement: 0.2344
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No