Information card for entry 1560072

Structure parameters

• Formula: C80 H66 Cl8 N8 O8
• Calculated formula: C80 H66 Cl8 N8 O8
• SMILES: Clc1c(O)cc(O)c(Cl)c1.Clc1c(O)cc(O)c(Cl)c1.Clc1c(O)cc(O)c(Cl)c1.Clc1cc(Cl)c(O)cc1O.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C.n1c(c(nc(c1C)C)C)C.n1c2c(nc3c1cccc3)cccc2.c12c3cccc1ccc1c2c(cc3)ccc1
• 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: 17.219 ± 0.005 Å
• b: 22.693 ± 0.007 Å
• c: 18.331 ± 0.005 Å
• α: 90°
• β: 91.312 ± 0.006°
• γ: 90°
• Cell volume: 7161 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1864
• Residual factor for significantly intense reflections: 0.1229
• Weighted residual factors for significantly intense reflections: 0.3145
• Weighted residual factors for all reflections included in the refinement: 0.359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No