Information card for entry 2201286

Structure parameters

• Chemical name: 9-thio-2-methyl-4-nitrophenyl) acridine
• Formula: C20 H14 N2 O2 S
• Calculated formula: C20 H14 N2 O2 S
• SMILES: S(c1c2ccccc2nc2ccccc12)c1ccc(N(=O)=O)cc1C
• Title of publication: 9-(Thio-2'-methyl-4'-nitrophenyl) acridine
• Authors of publication: Mrozek, Agnieszka; Karolak-Wojciechowska, Janina; Amiel, Pascale; Barbe, Jacques
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 10
• Pages of publication: o1065 - o1067
• a: 9.826 ± 0.002 Å
• b: 7.171 ± 0.001 Å
• c: 23.941 ± 0.005 Å
• α: 90°
• β: 101.57 ± 0.03°
• γ: 90°
• Cell volume: 1652.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0733
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1655
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes