Information card for entry 1560060

Structure parameters

• Formula: C42 H42 N8 O8
• Calculated formula: C42 H42 N8 O8
• SMILES: c1(c(c(ccc1)O)N(=O)=O)O.Cc1nc(c(C)nc1C)C.n1ccc(cc1)CCc1ccncc1.n1ccccc1c1ncccc1.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: 7.5543 ± 0.0017 Å
• b: 8.914 ± 0.002 Å
• c: 14.713 ± 0.003 Å
• α: 85.797 ± 0.007°
• β: 88.497 ± 0.006°
• γ: 89.487 ± 0.006°
• Cell volume: 987.7 ± 0.4 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: 0.1221
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No