Information card for entry 7214765

Structure parameters

• Formula: C10 H13 N O6
• Calculated formula: C10 H13 N O6
• SMILES: [O-]C(=O)[C@@H](O)[C@H](O)C(=O)O.[NH3+]c1ccccc1
• Title of publication: Structural phase transitions induced by molecular motions within an (anilinium)(l-tartrate) ionic molecular crystal
• Authors of publication: Yoshii, Yuuya; Hoshino, Norihisa; Nakamura, Takayoshi; Akutagawa, Tomoyuki
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 21
• Pages of publication: 7458
• a: 8.0038 ± 0.0006 Å
• b: 11.0971 ± 0.0008 Å
• c: 13.0242 ± 0.0013 Å
• α: 101.247 ± 0.003°
• β: 95.778 ± 0.004°
• γ: 101.541 ± 0.003°
• Cell volume: 1099.83 ± 0.16 ų
• Cell temperature: 250 K
• Ambient diffraction temperature: 250 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.2106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No