Information card for entry 2104328

Structure parameters

• Common name: Pigment Yellow 191, alpha-phase
• Formula: C17 H15 Ca Cl N4 O8 S2
• Calculated formula: C17 H15 Ca Cl N4 O8 S2
• SMILES: C\1(=N/Nc2c(S(=O)([O-])=O)cc(c(c2)Cl)C)C(=O)N(N=C1C)c1cc(S(=O)(=O)[O-])ccc1.[Ca+2].O
• Title of publication: Structure determination of seven phases and solvates of Pigment Yellow 183 and Pigment Yellow 191 from X-ray powder and single-crystal data
• Authors of publication: Ivashevskaya, Svetlana N.; van de Streek, Jacco; Djanhan, Juste E.; Brüning, Jürgen; Alig, Edith; Bolte, Michael; Schmidt, Martin U.; Blaschka, Peter; Höffken, Hans Wolfgang; Erk, Peter
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: 212 - 222
• a: 5.6915 ± 0.0002 Å
• b: 10.6053 ± 0.0003 Å
• c: 18.5569 ± 0.0006 Å
• α: 72.828 ± 0.002°
• β: 88.271 ± 0.002°
• γ: 76.423 ± 0.001°
• Cell volume: 1039.34 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Goodness-of-fit parameter for all reflections: 1.356
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No