Information card for entry 7216498

Structure parameters

• Common name: none
• Chemical name: benzoic acid + 2-aminopyridine
• Formula: C12 H12 N2 O2
• Calculated formula: C12 H12 N2 O2
• SMILES: [O-]C(=O)c1ccccc1.[nH+]1ccccc1N
• 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: 11.5 ± 0.002 Å
• b: 15.191 ± 0.003 Å
• c: 12.228 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2136.2 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1054
• Residual factor for significantly intense reflections: 0.0443
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No