Information card for entry 2104322

Structure parameters

• Common name: Pigment Yellow 194
• Formula: C18 H17 N5 O4
• Calculated formula: C18 H17 N5 O4
• SMILES: C(=N\Nc1ccccc1OC)(\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: 14.7172 ± 0.0016 Å
• b: 5.9852 ± 0.0005 Å
• c: 20.7919 ± 0.0013 Å
• α: 90°
• β: 114.818 ± 0.004°
• γ: 90°
• Cell volume: 1662.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Goodness-of-fit parameter for all reflections: 1.15
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No