Information card for entry 7220630

Structure parameters

• Formula: C7 H7 N O3
• Calculated formula: C7 H7 N O3
• SMILES: Oc1c(C(=O)[O-])cccc1[NH3+]
• Title of publication: Influence of isomerism on recrystallization and cocrystallization induced by CO2as an antisolvent
• Authors of publication: Harscoat-Schiavo, C.; Neurohr, C.; Lecomte, S.; Marchivie, M.; Subra-Paternault, P.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 29
• Pages of publication: 5410
• a: 10.2375 ± 0.0009 Å
• b: 4.5168 ± 0.0005 Å
• c: 14.7924 ± 0.0013 Å
• α: 90°
• β: 107.394 ± 0.008°
• γ: 90°
• Cell volume: 652.73 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.102
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.23
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No