Information card for entry 2104325

Structure parameters

• Common name: Pigment Yellow 183 dimethylacetamide tetrasolvate
• Formula: C32 H46 Ca Cl2 N8 O11 S2
• Calculated formula: C32 H46 Ca Cl2 N8 O11 S2
• SMILES: [Ca]1([O]=C(N(C)C)C)([O]=C(N(C)C)C)([O]=C(N(C)C)C)([O]=C(N(C)C)C)OS(=O)(c2c(cccc2)N2C(=O)/C(C(C)=N2)=N\Nc2c(S(=O)(=O)[O-])cc(Cl)c(Cl)c2)=[O][Ca]([O]=C(N(C)C)C)([O]=C(N(C)C)C)([O]=C(N(C)C)C)([O]=C(N(C)C)C)OS(=[O]1)(c1c(cccc1)N1C(=O)/C(C(C)=N1)=N\Nc1c(S(=O)(=O)[O-])cc(Cl)c(Cl)c1)=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: 8.9032 ± 0.0009 Å
• b: 26.283 ± 0.004 Å
• c: 17.7857 ± 0.0018 Å
• α: 90°
• β: 93.887 ± 0.008°
• γ: 90°
• Cell volume: 4152.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.122
• Residual factor for significantly intense reflections: 0.0783
• Weighted residual factors for significantly intense reflections: 0.1948
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No