Information card for entry 7159504

Structure parameters

• Formula: C32 H44 N4 O2
• Calculated formula: C32 H44 N4 O2
• SMILES: OCCC[C@]1(c2[nH]c(C(c3[nH]c([C@](c4[nH]c(C(c5[nH]c1cc5)(C)C)cc4)(C)CCCO)cc3)(C)C)cc2)C
• 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: 10.4551 ± 0.0008 Å
• b: 10.5908 ± 0.0007 Å
• c: 14.0367 ± 0.0009 Å
• α: 97.348 ± 0.005°
• β: 110.905 ± 0.007°
• γ: 92.79 ± 0.006°
• Cell volume: 1432.54 ± 0.19 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 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: 0.0851
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No