Information card for entry 7233365

Structure parameters

• Formula: C26 H18 Cl N5 O8
• Calculated formula: C26 H18 Cl 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: 8.931 ± 0.001 Å
• b: 7.2239 ± 0.0008 Å
• c: 38.218 ± 0.005 Å
• α: 90°
• β: 94.402 ± 0.002°
• γ: 90°
• Cell volume: 2458.4 ± 0.5 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: 0.0522
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.0981
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No