Information card for entry 1575501

Structure parameters

• Chemical name: (3-hydroxypyridinium).(9- anthracenecarboxylate).(trinitrobenzene)
• Formula: C26 H18 N4 O9
• Calculated formula: C26 H18 N4 O9
• Title of publication: Experimental and theoretical investigations of the optical and photoluminescence behaviour of a tetramorphic ternary molecular salt cocrystal – a quantum crystallography perspective
• Authors of publication: Salajee, Atiyyah; Krawczuk, Anna; Erasmus, Rudolph; Lemmerer, Andreas
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 36
• Pages of publication: 5971 - 5982
• a: 12.7283 ± 0.0007 Å
• b: 24.2867 ± 0.0012 Å
• c: 7.7022 ± 0.0004 Å
• α: 90°
• β: 101.17 ± 0.002°
• γ: 90°
• Cell volume: 2335.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0542
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1214
• Weighted residual factors for all reflections included in the refinement: 0.1293
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No