Information card for entry 1560058

Structure parameters

• Formula: C62 H50 N6 O8
• Calculated formula: C62 H50 N6 O8
• SMILES: c1c2ccccc2nc2ccccc12.n1c(C)c(nc(C)c1C)C.N(=O)(=O)c1c(O)cccc1O.c1c2cccc3c2c2c(cc3)cccc2c1.c12ccccc1cc1ccccc1n2.N(=O)(=O)c1c(O)cccc1O
• 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: 7.684 ± 0.0018 Å
• b: 9.266 ± 0.002 Å
• c: 18.043 ± 0.004 Å
• α: 96.343 ± 0.007°
• β: 94.419 ± 0.007°
• γ: 107.054 ± 0.007°
• Cell volume: 1212.5 ± 0.5 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: 0.1418
• Residual factor for significantly intense reflections: 0.0855
• Weighted residual factors for significantly intense reflections: 0.2084
• Weighted residual factors for all reflections included in the refinement: 0.2544
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No