Information card for entry 1560047

Structure parameters

• Formula: C42 H34 N8 O8
• Calculated formula: C42 H34 N8 O8
• SMILES: c1cnccc1c1ccncc1.c1(ccncc1)c1ccncc1.n1ccc(c2ccncc2)cc1.Oc1c(N(=O)=O)c(O)ccc1.N(=O)(=O)c1c(O)cccc1O
• 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: 7.4323 ± 0.001 Å
• b: 9.1138 ± 0.0012 Å
• c: 14.562 ± 0.002 Å
• α: 106.397 ± 0.007°
• β: 103.133 ± 0.007°
• γ: 90.486 ± 0.006°
• Cell volume: 918.7 ± 0.2 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: 0.0582
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1266
• Weighted residual factors for all reflections included in the refinement: 0.1424
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No