Information card for entry 1502911

Structure parameters

• Formula: C210 H216 N26 O10
• Calculated formula: C210 H216.001 N26 O10
• SMILES: c12C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c([nH]1)cc2)(c1ccc(NC(=O)NCc2ccc(cc2)C)cc1)C)cc5)(c1ccc(NC(=O)NCc2ccc(cc2)C)cc1)C)cc4)(c1ccc(NC(=O)NCc2ccc(cc2)C)cc1)C)cc3)(c1ccc(NC(=O)NCc2ccc(cc2)C)cc1)C.c12C(c3[nH]c(C(c4[nH]c(C(c5[nH]c(C(c([nH]1)cc2)(c1ccc(NC(=O)NCc2ccc(cc2)C)cc1)C)cc5)(c1ccc(NC(=O)NCc2ccc(cc2)C)cc1)C)cc4)(c1ccc(NC(=O)NCc2ccc(cc2)C)cc1)C)cc3)(c1ccc(NC(=O)NCc2ccc(cc2)C)cc1)C.c1n(=O)ccc(c1)c1ccn(=O)cc1.c1(ccc(cc1)C)C.c1(ccc(cc1)C)C.c1(ccc(cc1)C)C.c1(ccc(cc1)C)C
• Title of publication: Efficient self-sorting of a racemic tetra-urea calix[4]pyrrole into a single heterodimeric capsule.
• Authors of publication: Chas, Marcos; Gil-Ramírez, Guzmán; Escudero-Adán, Eduardo C; Benet-Buchholz, Jordi; Ballester, Pablo
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1740 - 1743
• a: 42.39 ± 0.003 Å
• b: 22.0472 ± 0.0015 Å
• c: 42.441 ± 0.003 Å
• α: 90°
• β: 116.159 ± 0.002°
• γ: 90°
• Cell volume: 35602 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0972
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No