Information card for entry 7205319

Structure parameters

• Common name: p-xylene solvate of 2-chloro-4-nitrobenzoic acid
• Chemical name: p-xylene solvate of 2-chloro-4-nitrobenzoic acid
• Formula: C22 H18 Cl2 N2 O8
• Calculated formula: C22 H18 Cl2 N2 O8
• SMILES: c1(Cl)c(ccc(c1)N(=O)=O)C(=O)O.c1c(ccc(c1)C)C.c1(c(cc(cc1)N(=O)=O)Cl)C(=O)O
• 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: 10.79 ± 0.002 Å
• b: 11.767 ± 0.002 Å
• c: 8.9666 ± 0.0018 Å
• α: 90°
• β: 90.71 ± 0.03°
• γ: 90°
• Cell volume: 1138.4 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0749
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.174
• Weighted residual factors for all reflections included in the refinement: 0.1861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No