Information card for entry 2219380

Structure parameters

• Chemical name: 4-Nitrophenyl naphthalene-1-sulfonate
• Formula: C16 H11 N O5 S
• Calculated formula: C16 H11 N O5 S
• SMILES: S(=O)(=O)(c1cccc2c1cccc2)Oc1ccc(cc1)N(=O)=O
• Title of publication: 4-Nitrophenyl naphthalene-1-sulfonate
• Authors of publication: Vennila, Jasmine P.; Kavitha, Helen P.; Thiruvadigal, D. John; Venkatraman, B. R.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 9
• Pages of publication: o1848
• a: 13.4407 ± 0.0008 Å
• b: 6.299 ± 0.0003 Å
• c: 18.2556 ± 0.0012 Å
• α: 90°
• β: 106.296 ± 0.002°
• γ: 90°
• Cell volume: 1483.48 ± 0.15 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes