Information card for entry 7233363

Structure parameters

• Formula: C26 H18 Br N5 O8
• Calculated formula: C26 H18 Br N5 O8
• Title of publication: Combining two distinctive intermolecular forces in designing ternary co-crystals and molecular salts of 1,3,5-trinitrobenzene, 9-anthracenecarboxylic acid and ten substituted pyridines
• Authors of publication: Hill, Tania; Erasmus, Rudolph M.; Levendis, Demetrius C.; Lemmerer, Andreas
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 35
• Pages of publication: 5206
• a: 8.9784 ± 0.0015 Å
• b: 7.2372 ± 0.0012 Å
• c: 38.16 ± 0.007 Å
• α: 90°
• β: 94.321 ± 0.004°
• γ: 90°
• Cell volume: 2472.5 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0476
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No