Information card for entry 2235555

Structure parameters

• Chemical name: 6-Nicotinamido-2-naphthoic acid
• Formula: C17 H12 N2 O3
• Calculated formula: C17 H12 N2 O3
• SMILES: O=C(Nc1ccc2cc(ccc2c1)C(=O)O)c1cnccc1
• Title of publication: 6-Nicotinamido-2-naphthoic acid
• Authors of publication: Song, Yun-Sung; Lee, Soon W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o1978
• a: 25.901 ± 0.003 Å
• b: 6.2097 ± 0.0007 Å
• c: 8.608 ± 0.0009 Å
• α: 90°
• β: 103.258 ± 0.009°
• γ: 90°
• Cell volume: 1347.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes