Information card for entry 7106623

Structure parameters

• Formula: C21 H22 N2 O4
• Calculated formula: C21 H22 N2 O4
• SMILES: O(c1c(OC)c(OC)cc(C(=O)N(c2ccc(cc2)c2[nH]ccc2)C)c1)C
• Title of publication: Solvent-dependent supramolecular assemblies based on multiple noncovalent interactions such as hydrogen bonding and p-p stacking of p-conjugated anion-responsive acyclic oligopyrroles
• Authors of publication: Hiromitsu Maeda; Yoshitaka Terashima
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 7620
• a: 9.166 ± 0.002 Å
• b: 17.124 ± 0.004 Å
• c: 23.657 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3713.2 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0547
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoK?
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No