Information card for entry 1516348

Structure parameters

• Formula: C9 H9 N O4
• Calculated formula: C9 H9 N O4
• SMILES: [O-]C(=O)[C@H]([n+]1ccccc1)CC(=O)O
• Title of publication: Hydrogen bonds between zwitterions: intermediate between classical and charge-assisted ones. A case study.
• Authors of publication: Nelyubina, Yulia V.; Antipin, Mikhail Yu; Lyssenko, Konstantin A.
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2009
• Journal volume: 113
• Journal issue: 15
• Pages of publication: 3615 - 3620
• a: 7.6786 ± 0.0002 Å
• b: 7.7348 ± 0.0002 Å
• c: 14.8561 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 882.34 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0803
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No