Information card for entry 7159509

Structure parameters

• Formula: C54 H59 N9 O4
• Calculated formula: C54 H59 N9 O4
• SMILES: c12[C@](c3[nH]c(C(c4[nH]c([C@](c5[nH]c(C(c([nH]1)cc2)(C)C)cc5)(CCCN1C(=O)c2ccccc2C1=O)C)cc4)(C)C)cc3)(CCCN1C(=O)c2ccccc2C1=O)C.CC#N.N#CC.N#CC
• Title of publication: Anion binding and transport with <i>meso</i>-alkyl substituted two-armed calix[4]pyrroles bearing urea and hydroxyl groups.
• Authors of publication: Pamuła, Małgorzata; Bulatov, Evgeny; Martínez-Crespo, Luis; Kiesilä, Anniina; Naulapää, Julia; Kalenius, Elina; Helttunen, Kaisa
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 32
• Pages of publication: 6595 - 6603
• a: 10.3501 ± 0.0003 Å
• b: 14.2207 ± 0.0003 Å
• c: 33.7063 ± 0.0011 Å
• α: 90°
• β: 98.456 ± 0.003°
• γ: 90°
• Cell volume: 4907.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1161
• Residual factor for significantly intense reflections: 0.0829
• Weighted residual factors for significantly intense reflections: 0.2049
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No