Information card for entry 1543663

Structure parameters

• Chemical name: Poly[[tetramethanolbis[4-oxo-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-6-olato]disodium]–diethyl ether–methanol (1/1/2)]
• Formula: C21 H24 Cl3 N5 Na O5.5
• Calculated formula: C21 H24 Cl3 N5 Na O5.5
• SMILES: c1c(Cl)cc(Cl)c(n2c3c(c(=O)[nH]c([O-])n3)c(c3ccncc3)n2)c1Cl.CCOCC.CO.CO.CO.[Na+]
• Title of publication: Poly[[tetramethanolbis[4-oxo-3-(pyridin-4-yl)-1-(2,4,6-trichlorophenyl)-4,5-dihydro-1<i>H</i>-pyrazolo[3,4-<i>d</i>]pyrimidin-6-olato]disodium]–diethyl ether–methanol (1/1/2)]
• Authors of publication: Abu Thaher, Bassam; Schollmeyer, Dieter; Laufer, Stefan
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 7
• Pages of publication: x161081
• a: 11.1721 ± 0.0007 Å
• b: 8.1249 ± 0.0005 Å
• c: 28.8799 ± 0.0018 Å
• α: 90°
• β: 100.213 ± 0.001°
• γ: 90°
• Cell volume: 2580 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes