Information card for entry 1560070

Structure parameters

• Formula: C84 H54 Cl4 N4 O4
• Calculated formula: C84 H54 Cl4 N4 O4
• SMILES: c12ccccc2nc2ccccc2n1.c12ccc3c4c2c(ccc4ccc3)ccc1.c12c3cccc1ccc1c2c(ccc1)cc3.Clc1c(cc(c(c1)Cl)O)O.c1(c(cc(c(c1)O)Cl)Cl)O.c12ccccc2nc2ccccc2n1.c12ccc3cccc4ccc(ccc1)c2c34
• 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: 33.873 ± 0.007 Å
• b: 10.374 ± 0.002 Å
• c: 18.332 ± 0.004 Å
• α: 90°
• β: 91.186 ± 0.006°
• γ: 90°
• Cell volume: 6440 ± 2 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: 0.201
• Residual factor for significantly intense reflections: 0.0776
• Weighted residual factors for significantly intense reflections: 0.161
• Weighted residual factors for all reflections included in the refinement: 0.205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No