Information card for entry 1560055

Structure parameters

• Formula: C40 H46 N8 O8
• Calculated formula: C40 H46 N8 O8
• SMILES: c1(c(c(ccc1)O)N(=O)=O)O.Cc1c(C)nc(C)c(n1)C.n1ccc(cc1)CCc1ccncc1.c1(c(c(ccc1)O)N(=O)=O)O.Cc1c(nc(C)c(n1)C)C
• 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: 7.5319 ± 0.0007 Å
• b: 8.6425 ± 0.0008 Å
• c: 15.3925 ± 0.0014 Å
• α: 78.729 ± 0.006°
• β: 75.782 ± 0.005°
• γ: 89.099 ± 0.006°
• Cell volume: 951.99 ± 0.15 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: 0.0526
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No