Information card for entry 2018281

Structure parameters

• Chemical name: 4-chloro-3-nitrobenzoic acid‒phthalazine (1/1)
• Formula: C15 H10 Cl N3 O4
• Calculated formula: C15 H10 Cl N3 O4
• SMILES: Clc1c(N(=O)=O)cc(cc1)C(=O)O.n1ncc2ccccc2c1
• 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: 6.9197 ± 0.0005 Å
• b: 14.4263 ± 0.0012 Å
• c: 14.475 ± 0.0009 Å
• α: 81.704 ± 0.002°
• β: 79.0781 ± 0.0018°
• γ: 85.647 ± 0.002°
• Cell volume: 1402.2 ± 0.18 ų
• Cell temperature: 190 ± 1 K
• Ambient diffraction temperature: 190 ± 1 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: 0.0852
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes