Information card for entry 2104314

Structure parameters

• Common name: Pigment Yellow 213, alpha-phase
• Formula: C23 H21 N5 O9
• Calculated formula: C23 H21 N5 O9
• SMILES: C(=N\Nc1c(ccc(c1)C(=O)OC)C(=O)OC)(\C(=O)Nc1cc2c(cc1OC)NC(=O)C(=O)N2)C(=O)C
• Title of publication: Electron diffraction, X-ray powder diffraction and pair-distribution-function analyses to determine the crystal structures of Pigment Yellow 213, C~23~H~21~N~5~O~9~
• Authors of publication: Schmidt, Martin U.; Brühne, Stefan; Wolf, Alexandra K.; Rech, Anette; Brüning, Jürgen; Alig, Edith; Fink, Lothar; Buchsbaum, Christian; Glinnemann, Jürgen; van de Streek, Jacco; Gozzo, Fabia; Brunelli, Michela; Stowasser, Frank; Gorelik, Tatiana; Mugnaioli, Enrico; Kolb, Ute
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: 189 - 199
• a: 6.9006 ± 0.0003 Å
• b: 11.8347 ± 0.0006 Å
• c: 14.0592 ± 0.0007 Å
• α: 81.811 ± 0.004°
• β: 81.032 ± 0.009°
• γ: 87.541 ± 0.01°
• Cell volume: 1122.31 ± 0.1 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: 1.16
• Diffraction radiation wavelength: 0.40007 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No