Information card for entry 7245999

Structure parameters

• Formula: C16 H14 N2 O3
• Calculated formula: C16 H14 N2 O3
• SMILES: O=C(O)c1c(nccc1)Nc1cccc2ccccc12.O
• Title of publication: π–π stacking in the polymorphism of 2-(naphthalenylamino)-nicotinic acids and a comparison with their analogues
• Authors of publication: Li, Yuping; Tao, Yang; Zhoujin, Yunping; Zhao, Fang; Liang, Peng-Yu; Parkin, Sean; Li, Tonglei; Zhou, Pan-Pan; Long, Sihui
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 3
• Pages of publication: 432 - 443
• a: 7.4767 ± 0.0012 Å
• b: 10.7575 ± 0.0017 Å
• c: 17.909 ± 0.003 Å
• α: 75.646 ± 0.014°
• β: 83.673 ± 0.013°
• γ: 79.935 ± 0.014°
• Cell volume: 1370.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No