Information card for entry 1560041

Structure parameters

• Formula: C20 H22 N4 O8
• Calculated formula: C20 H22 N4 O8
• SMILES: Oc1c(N(=O)=O)c(O)ccc1.Oc1c(N(=O)=O)c(O)ccc1.n1c(C)c(nc(C)c1C)C
• Title of publication: Quaternary and quinary molecular solids based on structural inequivalence and combinatorial approaches: 2-nitroresorcinol and 4,6-dichlororesorcinol
• Authors of publication: Rajkumar, Madhu; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2021
• Journal volume: 8
• Journal issue: 2
• Pages of publication: 178 - 185
• a: 7.7162 ± 0.0008 Å
• b: 8.9727 ± 0.0009 Å
• c: 16.9089 ± 0.0017 Å
• α: 86.559 ± 0.006°
• β: 78.838 ± 0.006°
• γ: 66.314 ± 0.005°
• Cell volume: 1051.59 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No