Information card for entry 7224238

Structure parameters

• Chemical name: cis-dipyridylcalix[4]pyrrole
• Formula: C39 H46 N6 O2
• Calculated formula: C39 H46 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=C(C)C
• 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: 9.931 ± 0.003 Å
• b: 10.822 ± 0.003 Å
• c: 16.924 ± 0.005 Å
• α: 95.265 ± 0.005°
• β: 98.127 ± 0.004°
• γ: 92.686 ± 0.005°
• Cell volume: 1789.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1547
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.2069
• Goodness-of-fit parameter for all reflections included in the refinement: 0.891
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No