Information card for entry 2104323

Structure parameters

• Formula: C16 H16 Ca Cl2 N4 O10 S2
• Calculated formula: C16 H16 Ca Cl2 N4 O10 S2
• SMILES: S(=O)(=O)(c1cc(Cl)c(Cl)cc1N/N=C/1C(=O)N(N=C1C)c1cc(S(=O)(=O)[O-])ccc1)[O-].[Ca]([OH2])([OH2])[OH2]
• 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: 5.574 ± 0.003 Å
• b: 10.925 ± 0.003 Å
• c: 18.801 ± 0.005 Å
• α: 98.605 ± 0.019°
• β: 92.35 ± 0.03°
• γ: 102.77 ± 0.03°
• Cell volume: 1100.8 ± 0.7 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0943
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No