Information card for entry 1560069

Structure parameters

• Formula: C44 H42 Cl4 N4 O4
• Calculated formula: C44 H42 Cl4 N4 O4
• SMILES: c12ccc3cccc4ccc(ccc1)c2c34.Clc1c(O)cc(O)c(Cl)c1.Clc1cc(Cl)c(O)cc1O.n1c(C)c(nc(C)c1C)C.n1c(C)c(nc(C)c1C)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: 42.727 ± 0.011 Å
• b: 8.899 ± 0.003 Å
• c: 22.92 ± 0.006 Å
• α: 90°
• β: 114.062 ± 0.008°
• γ: 90°
• Cell volume: 7958 ± 4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0929
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No