Information card for entry 2104318

Structure parameters

• Common name: Pigment Orange 62
• Formula: C17 H14 N6 O5
• Calculated formula: C17 H14 N6 O5
• SMILES: C(=N\Nc1ccc(cc1)N(=O)=O)(C(=O)Nc1cc2c(cc1)NC(=O)N2)/C(=O)C
• 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: 7.2689 ± 0.0008 Å
• b: 10.3176 ± 0.0014 Å
• c: 12.1761 ± 0.0015 Å
• α: 96.462 ± 0.006°
• β: 95.869 ± 0.004°
• γ: 109.849 ± 0.008°
• Cell volume: 843.78 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 1.13
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No