Information card for entry 1560066

Structure parameters

• Formula: C14 H16 Cl2 N2 O2
• Calculated formula: C14 H16 Cl2 N2 O2
• SMILES: Clc1c(O)cc(O)c(Cl)c1.n1c(c(nc(c1C)C)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: 9.302 ± 0.003 Å
• b: 9.394 ± 0.002 Å
• c: 17.66 ± 0.006 Å
• α: 90°
• β: 104.075 ± 0.016°
• γ: 90°
• Cell volume: 1496.9 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1639
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.1969
• Weighted residual factors for all reflections included in the refinement: 0.339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No