Information card for entry 7247594

Structure parameters

• Formula: C22 H22 N2 O6
• Calculated formula: C22 H22 N2 O6
• SMILES: C12(CC3(CC(C1)CC(C2)C3)c1c(ccc(c1)N(=O)=O)O)c1c(ccc(c1)N(=O)=O)O
• Title of publication: Multiple intermolecular interactions in guest inclusion by acyclic host compounds
• Authors of publication: Kawahata, Masatoshi; Yamamoto, Haruka; Tominaga, Masahide; Yamaguchi, Kentaro
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 44
• Pages of publication: 6137 - 6143
• a: 10.8801 ± 0.0012 Å
• b: 12.8327 ± 0.0014 Å
• c: 13.3727 ± 0.0014 Å
• α: 90°
• β: 93.49 ± 0.004°
• γ: 90°
• Cell volume: 1863.6 ± 0.3 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: 0.035
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0874
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No