Information card for entry 1560051

Structure parameters

• Formula: C20 H25 N5 O4
• Calculated formula: C20 H25 N5 O4
• SMILES: Oc1c(N(=O)=O)c(O)ccc1.n1ccc(N(C)C)cc1.n1ccc(N(C)C)cc1
• 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: 7.7563 ± 0.0012 Å
• b: 8.1082 ± 0.0013 Å
• c: 16.24 ± 0.003 Å
• α: 97.387 ± 0.007°
• β: 95.164 ± 0.007°
• γ: 95.007 ± 0.007°
• Cell volume: 1003.7 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No