Information card for entry 2104321

Structure parameters

• Common name: Pigment Yellow 181
• Formula: C25 H21 N7 O5
• Calculated formula: C25 H21 N7 O5
• SMILES: c1(N/N=C(\C(=O)Nc2cc3c(cc2)NC(=O)N3)C(=O)C)ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N
• 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: 22.551 ± 0.0008 Å
• b: 4.96366 ± 0.00013 Å
• c: 21.2815 ± 0.0006 Å
• α: 90°
• β: 109.454 ± 0.0013°
• γ: 90°
• Cell volume: 2246.16 ± 0.12 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: 1.09
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No