Information card for entry 2104326

Structure parameters

• Common name: Pigment Yellow 191 dimethylformamide tetrasolvate
• Formula: C29 H41 Ca Cl N8 O11 S2
• Calculated formula: C29 H41 Ca Cl N8 O11 S2
• SMILES: [Ca]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)OS(=O)(c2cc(ccc2)N2C(=O)/C(C(C)=N2)=N\Nc2c(S(=O)(=O)[O-])cc(C)c(Cl)c2)=[O][Ca]([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)([O]=CN(C)C)OS(=O)(c1cc(ccc1)N1C(=O)/C(C(C)=N1)=N\Nc1c(S(=O)(=O)[O-])cc(C)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: 8.1479 ± 0.0005 Å
• b: 13.1042 ± 0.0008 Å
• c: 18.1233 ± 0.0012 Å
• α: 90.134 ± 0.005°
• β: 99.765 ± 0.005°
• γ: 104.181 ± 0.005°
• Cell volume: 1847 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0349
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.0773
• Goodness-of-fit parameter for all reflections included in the refinement: 0.972
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No