Information card for entry 2208013

Structure parameters

• Chemical name: 3,5-dinitrobenzoic acid‒quinoline (1/1)
• Formula: C16 H11 N3 O6
• Calculated formula: C16 H11 N3 O6
• SMILES: O=N(=O)c1cc(cc(N(=O)=O)c1)C(=O)O.n1cccc2ccccc12
• Title of publication: The 1:1 adduct of 3,5-dinitrobenzoic acid and quinoline
• Authors of publication: Mohd Mustaqim Rosli; Hoong-Kun Fun; Abdul Razak Ibrahim; Tanin Panawarangkul; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o726 - o728
• a: 7.0358 ± 0.0001 Å
• b: 14.398 ± 0.0003 Å
• c: 14.6002 ± 0.0002 Å
• α: 90°
• β: 90.175 ± 0.001°
• γ: 90°
• Cell volume: 1479.01 ± 0.04 ų
• Cell temperature: 100 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0434
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes