Information card for entry 1560063

Structure parameters

• Formula: C40 H38 N6 O8 S2
• Calculated formula: C40 H38 N6 O8 S2
• SMILES: c1(O)c(c(ccc1)O)N(=O)=O.c1cc(ccn1)/C=C/c1ccncc1.n1c(C)c(nc(C)c1C)C.s1cccc1c1sccc1.c1(c(cccc1O)O)N(=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: 7.514 ± 0.003 Å
• b: 9.272 ± 0.003 Å
• c: 13.852 ± 0.005 Å
• α: 83.832 ± 0.007°
• β: 89.887 ± 0.007°
• γ: 88.173 ± 0.007°
• Cell volume: 959 ± 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: 0.1301
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2175
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No