Information card for entry 1560059

Structure parameters

• Formula: C50 H52 N8 O8
• Calculated formula: C50 H52 N8 O8
• SMILES: c1(N(=O)=O)c(O)cccc1O.n1c(C)c(nc(C)c1C)C.n1ccc(cc1)N(C)C.c1cc2ccc3cccc4ccc(c2c34)c1.c1(c(cccc1O)O)N(=O)=O.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: 7.7634 ± 0.0012 Å
• b: 8.9486 ± 0.0014 Å
• c: 16.368 ± 0.003 Å
• α: 83.021 ± 0.006°
• β: 82.842 ± 0.006°
• γ: 88.111 ± 0.006°
• Cell volume: 1119.7 ± 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: 0.0865
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1944
• Weighted residual factors for all reflections included in the refinement: 0.2061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No