Information card for entry 8101725

Structure parameters

• Chemical name: 1,1'-bis(4-hydroxy-pyrimid-6-on-2-thion-5-yl)-1"-(4-nitrophenyl)methane pyridinium salt methanol solvate monohydrate
• Formula: C21 H22 N6 O8 S2
• Calculated formula: C21 H22 N6 O8 S2
• SMILES: N1C(=S)NC(=O)C(=C1[O-])C(C1C(=O)NC(=S)NC=1O)c1ccc(cc1)N(=O)=O.OC.O.[nH+]1ccccc1
• Title of publication: Crystal structure of pyridinium 1,1'-bis(4-hydroxy- pyrimid-6-on-2- thion-5-yl)-1''-(4-nitrophenyl)methane methanol solvate monohydrate, (C~5~H~6~N)(C~15~H~10~N~5~O~6~S~2~) · CH~3~OH · H~2~O
• Authors of publication: K. Van Hecke; P. Nockemann; L. Van Meervelt
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2005
• Journal volume: 220
• Journal issue: 2
• Pages of publication: 155 - 156
• a: 10.1931 ± 0.0008 Å
• b: 11.9627 ± 0.0007 Å
• c: 20.2987 ± 0.0015 Å
• α: 90°
• β: 95.131 ± 0.004°
• γ: 90°
• Cell volume: 2465.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1058
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2078
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No