Information card for entry 2238100

Structure parameters

• Chemical name: 5-(Naphthalen-1-yl)isophthalic acid‒dimethyl sulfoxide‒water (2/1/2)
• Formula: C19 H17 O5.5 S0.5
• Calculated formula: C19 H17 O5.5 S0.5
• SMILES: OC(=O)c1cc(cc(c1)c1cccc2c1cccc2)C(=O)O.CS(=O)C.O
• Title of publication: 5-(Naphthalen-1-yl)isophthalic acid‒dimethyl sulfoxide‒water (2/1/2)
• Authors of publication: Vetter, Antje; Seichter, Wilhelm; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o912 - o913
• a: 6.6842 ± 0.0004 Å
• b: 9.6173 ± 0.0006 Å
• c: 25.4682 ± 0.0015 Å
• α: 95.78 ± 0.003°
• β: 95.669 ± 0.003°
• γ: 90.028 ± 0.003°
• Cell volume: 1620.82 ± 0.17 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes