Information card for entry 7233360

Structure parameters

• Formula: C31 H21 N5 O8
• Calculated formula: C31 H21 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: 7.037 ± 0.003 Å
• b: 9.676 ± 0.004 Å
• c: 19.738 ± 0.008 Å
• α: 87.593 ± 0.011°
• β: 82.035 ± 0.011°
• γ: 84.659 ± 0.013°
• Cell volume: 1324.6 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1522
• Residual factor for significantly intense reflections: 0.1019
• Weighted residual factors for significantly intense reflections: 0.2847
• Weighted residual factors for all reflections included in the refinement: 0.3186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No