Information card for entry 7224979

Structure parameters

• Chemical name: pyrrole-2,5-diacetic acid phenyl bisamide
• Formula: C20 H19 N3 O2
• Calculated formula: C20 H19 N3 O2
• SMILES: N(C(=O)Cc1[nH]c(CC(=O)Nc2ccccc2)cc1)c1ccccc1
• Title of publication: A Hybrid Macrocyclic Anion Receptor Exploiting the Pyrrole-2,5-diacetamide Unit
• Authors of publication: Jurczak, Janusz; Dydio, Pawel; Stepniak, Pawel; Zielinski, Tomasz
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.6197 ± 0.0003 Å
• b: 9.4493 ± 0.0004 Å
• c: 30.4715 ± 0.001 Å
• α: 90°
• β: 92.932 ± 0.002°
• γ: 90°
• Cell volume: 3341.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1479
• Weighted residual factors for all reflections included in the refinement: 0.1512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No