Information card for entry 1560061

Structure parameters

• Formula: C42 H40 N8 O8
• Calculated formula: C42 H40 N8 O8
• SMILES: c1(c(c(ccc1)O)N(=O)=O)O.c1nccc(c1)/C=C/c1ccncc1.n1c(C)c(nc(C)c1C)C.c1cnc(c2ccccn2)cc1.c1(c(c(ccc1)O)N(=O)=O)O
• 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: 7.504 ± 0.003 Å
• b: 9.428 ± 0.004 Å
• c: 14.102 ± 0.006 Å
• α: 94.052 ± 0.008°
• β: 91.192 ± 0.007°
• γ: 90.498 ± 0.008°
• Cell volume: 994.9 ± 0.7 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: 0.2708
• Residual factor for significantly intense reflections: 0.0931
• Weighted residual factors for significantly intense reflections: 0.1895
• Weighted residual factors for all reflections included in the refinement: 0.2601
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No