Information card for entry 7233614

Structure parameters

• Formula: C11 H16 N2 O5
• Calculated formula: C11 H16 N2 O5
• Title of publication: The role of 4-nitrobenzoic acid polymorphs in the crystallization process of organic acid‒base multicomponent systems
• Authors of publication: Croitor, Lilia; Petric, Mihaela F.; Szerb, Elisabeta I.; Vlase, Gabriela; Bourosh, Paulina N.; Chumakov, Yurii M.; Crisan, Manuela E.
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 40
• Pages of publication: 6038
• a: 6.96425 ± 0.00019 Å
• b: 7.8107 ± 0.0002 Å
• c: 23.7211 ± 0.0007 Å
• α: 90°
• β: 98.44 ± 0.003°
• γ: 90°
• Cell volume: 1276.35 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.142
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No