Information card for entry 2310153

Structure parameters

• Common name: Pigment Yellow 181 Dimethylsulfoxide <i>N</i>-methyl-2-Pyrrolidone Solvate
• Formula: C32 H36 N8 O7 S
• Calculated formula: C32 H36 N8 O7 S
• SMILES: S(=O)(C)C.N1(C(=O)CCC1)C.c1(N/N=C(C(=O)Nc2cc3c(cc2)NC(=O)N3)/C(=O)C)ccc(cc1)C(=O)Nc1ccc(cc1)C(=O)N
• Title of publication: Structure of Pigment Yellow 181 dimethylsulfoxide N-methyl-2-pyrrolidone (1:1:1) solvate from XRPD + DFT-D.
• Authors of publication: van de Streek, Jacco
• Journal of publication: Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 1
• Pages of publication: 89 - 94
• a: 8.4454 ± 0.0004 Å
• b: 10.9223 ± 0.0006 Å
• c: 18.4436 ± 0.0011 Å
• α: 90.268 ± 0.003°
• β: 94.002 ± 0.003°
• γ: 106.255 ± 0.002°
• Cell volume: 1628.78 ± 0.15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor R(I) for significantly intense reflections: 0.5725
• Goodness-of-fit parameter for all reflections: 1.428
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.54056 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes