Information card for entry 7205316

Structure parameters

• Common name: 1,4-dioxane solvate of 2-chloro-4-nitrobenzoic acid
• Chemical name: 1,4-dioxane solvate of 2-chloro-4-nitrobenzoic acid
• Formula: C9 H8 Cl N O5
• Calculated formula: C9 H8 Cl N O5
• Title of publication: Solvates and polymorphic phase transformations of 2-chloro-4-nitrobenzoic acid
• Authors of publication: Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 1037
• a: 6.918 ± 0.003 Å
• b: 8.368 ± 0.003 Å
• c: 9.714 ± 0.003 Å
• α: 106.777 ± 0.002°
• β: 93.774 ± 0.004°
• γ: 108.433 ± 0.005°
• Cell volume: 503.1 ± 0.3 ų
• Cell temperature: 136 ± 2 K
• Ambient diffraction temperature: 136 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0523
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No