Information card for entry 1575500

Structure parameters

• Chemical name: (3-hydroxypyridinium).(9- anthracenecarboxylate).(trinitrobenzene)
• Formula: C46 H33 N5 O12
• Calculated formula: C46 H33 N5 O12
• 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: 10.0194 ± 0.0006 Å
• b: 10.189 ± 0.0007 Å
• c: 10.6551 ± 0.0007 Å
• α: 98.069 ± 0.003°
• β: 92.813 ± 0.003°
• γ: 108.239 ± 0.003°
• Cell volume: 1017.86 ± 0.12 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: 0.0553
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1315
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No