Information card for entry 7223369

Structure parameters

• Formula: C30 H30 N2 O11
• Calculated formula: C30 H30 N2 O11
• SMILES: O(C(=O)c1ccccc1)[C@H]([C@@H](OC(=O)c1ccccc1)C(=O)[O-])C(=O)[O-].O.[NH3+]c1ccc(Oc2ccc([NH3+])cc2)cc1.O
• Title of publication: A systematic study on ternary inclusion crystals consisting of dianilines and three positional isomers of ditoluoyl-l-tartaric acid
• Authors of publication: Kodama, Koichi; Morita, Yuya; Sekine, Eriko; Hirose, Takuji
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 1
• Pages of publication: 123
• a: 13.029 ± 0.003 Å
• b: 9.107 ± 0.002 Å
• c: 13.565 ± 0.003 Å
• α: 90°
• β: 116.569 ± 0.004°
• γ: 90°
• Cell volume: 1439.6 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No