Information card for entry 7159507

Structure parameters

• Formula: C21 H21 N3 O2
• Calculated formula: C21 H21 N3 O2
• SMILES: N1(CCCC(c2[nH]ccc2)(c2[nH]ccc2)C)C(=O)c2c(cccc2)C1=O
• 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: 8.9833 ± 0.0006 Å
• b: 8.8691 ± 0.0005 Å
• c: 22.8632 ± 0.0013 Å
• α: 90°
• β: 95.4001 ± 0.0018°
• γ: 90°
• Cell volume: 1813.51 ± 0.19 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: 0.0662
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1365
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No