Information card for entry 2104315

Structure parameters

• Formula: C18 H16 Cl N5 O4
• Calculated formula: C18 H16 Cl N5 O4
• SMILES: Clc1cc(N/N=C(\C(=O)Nc2cc3NC(=O)Nc3cc2)C(=O)C)c(OC)cc1
• 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: 17.126 ± 0.002 Å
• b: 5.036 ± 0.002 Å
• c: 42.45 ± 0.01 Å
• α: 90°
• β: 97.36 ± 0.02°
• γ: 90°
• Cell volume: 3631 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1647
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.1631
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes