Information card for entry 1560046

Structure parameters

• Formula: C26 H21 N5 O4
• Calculated formula: C26 H21 N5 O4
• SMILES: Oc1cccc(O)c1N(=O)=O.n1cccc(c2cccnc2)c1.n1cccc(c2cccnc2)c1
• 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: 7.3217 ± 0.0008 Å
• b: 11.6513 ± 0.0013 Å
• c: 13.9987 ± 0.0016 Å
• α: 105.915 ± 0.007°
• β: 102.665 ± 0.007°
• γ: 91.242 ± 0.006°
• Cell volume: 1116.2 ± 0.2 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: 0.0519
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No