Information card for entry 2018280

Structure parameters

• Chemical name: 4-chloro-2-nitrobenzoic acid‒phthalazine (1/1)
• Formula: C15 H10 Cl N3 O4
• Calculated formula: C15 H10 Cl N3 O4
• Title of publication: Hydrogen-bonded structures of the isomeric compounds of phthalazine with 3-chloro-2-nitrobenzoic acid, 4-chloro-2-nitrobenzoic acid and 4-chloro-3-nitrobenzoic acid
• Authors of publication: Gotoh, Kazuma; Ishida, Hiroyuki
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o473 - o478
• a: 12.2261 ± 0.0005 Å
• b: 16.9779 ± 0.0007 Å
• c: 14.4537 ± 0.0006 Å
• α: 90°
• β: 106.896 ± 0.0013°
• γ: 90°
• Cell volume: 2870.7 ± 0.2 ų
• Cell temperature: 190 ± 1 K
• Ambient diffraction temperature: 190 ± 1 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: 0.0507
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes