Information card for entry 2227004

Structure parameters

• Chemical name: 8-Quinolyl 5-(dimethylamino)naphthalene-1-sulfonate
• Formula: C21 H18 N2 O3 S
• Calculated formula: C21 H18 N2 O3 S
• SMILES: CN(C)c1cccc2c(cccc12)S(=O)(=O)Oc1cccc2cccnc12
• Title of publication: 8-Quinolyl 5-(dimethylamino)naphthalene-1-sulfonate
• Authors of publication: Xiao, Zuo-an; Zhan, Dan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2180
• a: 9.5556 ± 0.0012 Å
• b: 10.1237 ± 0.0012 Å
• c: 11.4182 ± 0.0014 Å
• α: 108.736 ± 0.002°
• β: 100.426 ± 0.002°
• γ: 111.86 ± 0.002°
• Cell volume: 912.3 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes