Information card for entry 7240993

Structure parameters

• Chemical name: Methyl p-toluate TPHAP
• Formula: C49 H39 Br2 N9 O11.9
• Calculated formula: C49 H39 Br2 N9 O11.9035
• Title of publication: Pyridinium modification of a hexaazaphenalene skeleton: structure and spectroelectrochemical analysis
• Authors of publication: Deekamwong, Krittanun; Usov, Pavel M.; Ohtsu, Hiroyoshi; Kawano, Masaki
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 7.8313 ± 0.0004 Å
• b: 24.965 ± 0.0013 Å
• c: 26.4024 ± 0.0013 Å
• α: 75.376 ± 0.004°
• β: 84.342 ± 0.004°
• γ: 88.14 ± 0.004°
• Cell volume: 4970.2 ± 0.4 ų
• Cell temperature: 123.15 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2463
• Residual factor for significantly intense reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.2609
• Weighted residual factors for all reflections included in the refinement: 0.3372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No