Information card for entry 2104316

Structure parameters

• Formula: C20 H20 F3 N5 O4 S
• Calculated formula: C20 H20 F3 N5 O4 S
• SMILES: S(=O)(C)C.N(/N=C(C(=O)C)\C(=O)Nc1cc2c(cc1)NC(=O)N2)c1c(cccc1)C(F)(F)F
• Title of publication: Structures of six industrial benzimidazolone pigments from laboratory powder diffraction data
• Authors of publication: van de Streek, Jacco; Brüning, Jürgen; Ivashevskaya, Svetlana N.; Ermrich, Martin; Paulus, Erich F.; Bolte, Michael; Schmidt, Martin U.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: 200 - 211
• a: 7.5478 ± 0.0014 Å
• b: 11.941 ± 0.002 Å
• c: 13.53 ± 0.002 Å
• α: 103.996 ± 0.014°
• β: 101.67 ± 0.015°
• γ: 104.491 ± 0.014°
• Cell volume: 1099.9 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1161
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1443
• Weighted residual factors for all reflections included in the refinement: 0.1659
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No