Information card for entry 1560062

Structure parameters

• Formula: C40 H40 N6 O8 S2
• Calculated formula: C40 H40 N6 O8 S2
• SMILES: c1nccc(c1)CCc1ccncc1.c1(c(c(O)ccc1)N(=O)=O)O.n1c(C)c(nc(C)c1C)C.s1cccc1c1sccc1.c1(c(c(O)ccc1)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: 7.489 ± 0.003 Å
• b: 9.107 ± 0.003 Å
• c: 14.187 ± 0.005 Å
• α: 97.784 ± 0.007°
• β: 93.611 ± 0.007°
• γ: 90.872 ± 0.006°
• Cell volume: 956.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1682
• Residual factor for significantly intense reflections: 0.089
• Weighted residual factors for significantly intense reflections: 0.2229
• Weighted residual factors for all reflections included in the refinement: 0.2651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No