Information card for entry 2104324

Structure parameters

• Common name: Pigment Yellow 183 dimethylformamide trisolvate
• Formula: C25 H31 Ca Cl2 N7 O10 S2
• Calculated formula: C25 H31 Ca Cl2 N7 O10 S2
• SMILES: N(/N=C/1C(=O)N(N=C1C)c1cc(S(=O)(=O)[O-])ccc1)c1c(S(=O)(=O)[O-])cc(Cl)c(Cl)c1.[Ca]([O]=CN(C)C)([O]=CN(C)C)[O]=CN(C)C
• 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: 10.5951 ± 0.001 Å
• b: 11.46 ± 0.0011 Å
• c: 15.2829 ± 0.0015 Å
• α: 82.876 ± 0.008°
• β: 70.639 ± 0.008°
• γ: 70.015 ± 0.007°
• Cell volume: 1645.2 ± 0.3 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: 0.0436
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0522
• Weighted residual factors for all reflections included in the refinement: 0.0542
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No