Information card for entry 1529210

Structure parameters

• Formula: C114 H143 Cl N14 O5
• Calculated formula: C114 H143 Cl N14 O5
• SMILES: [Cl-].c1ccccn1=O.c12C(c3ccc(C(c4ccc([nH]4)C(c4ccc(C(c([nH]2)cc1)(C)c1ccc(cc1)NC(=O)NCc1ccc(cc1)C)[nH]4)(C)c1ccc(cc1)NC(=O)NCc1ccc(cc1)C)(C)c1ccc(cc1)NC(=O)NCc1ccc(cc1)C)[nH]3)(C)c1ccc(cc1)NC(=O)NCc1ccc(cc1)C.[N+](C)(CCCCCCCC)(CCCCCCCC)CCCCCCCC
• Title of publication: Ordered co-encapsulation of chloride with polar neutral guests in a tetraurea calix[4]pyrrole dimeric capsule
• Authors of publication: Galán, Albano; Valderrey, Virginia; Ballester, Pablo
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 11
• Pages of publication: 6325
• a: 10.9481 ± 0.0017 Å
• b: 39.559 ± 0.007 Å
• c: 24.446 ± 0.004 Å
• α: 90°
• β: 92.404 ± 0.005°
• γ: 90°
• Cell volume: 10578 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1993
• Residual factor for significantly intense reflections: 0.1225
• Weighted residual factors for significantly intense reflections: 0.3397
• Weighted residual factors for all reflections included in the refinement: 0.397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.381
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No