Information card for entry 7216497

Structure parameters

• Common name: none
• Chemical name: 4-nitrobenzoic acid + quinoline
• Formula: C16 H12 N2 O4
• Calculated formula: C16 H12 N2 O4
• SMILES: OC(=O)c1ccc(N(=O)=O)cc1.n1c2c(ccc1)cccc2
• Title of publication: Structures of benzoic acids with substituted pyridines and quinolines: salt versus co-crystal formation
• Authors of publication: Ramon, Gaëlle; Davies, Kate; Nassimbeni, Luigi R.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 26
• Pages of publication: 5802
• a: 3.7592 ± 0.0013 Å
• b: 27.082 ± 0.009 Å
• c: 6.551 ± 0.002 Å
• α: 90°
• β: 90.735 ± 0.008°
• γ: 90°
• Cell volume: 666.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0837
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.1029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No