Information card for entry 7247596

Structure parameters

• Formula: C26 H30 N2 O6
• Calculated formula: C26 H30 N2 O6
• SMILES: C12(CC3(CC(C1)CC(C3)C2)c1c(ccc(c1)N(=O)=O)OCC)c1c(ccc(c1)N(=O)=O)OCC
• 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: 7.1643 ± 0.0012 Å
• b: 9.8755 ± 0.0016 Å
• c: 17.073 ± 0.003 Å
• α: 84.131 ± 0.005°
• β: 85.474 ± 0.005°
• γ: 72.254 ± 0.005°
• Cell volume: 1143 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0362
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0905
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No