Information card for entry 7240992

Structure parameters

• Chemical name: Methyl TPHAP
• Formula: C25 H21 F12 N9 O0.5 P2
• Calculated formula: C25 H21 F12 N9 O0.5 P2
• 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: 17.1313 ± 0.0006 Å
• b: 17.1313 ± 0.0006 Å
• c: 20.8643 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6123.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 87
• Hermann-Mauguin space group symbol: I 4/m
• Hall space group symbol: -I 4
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.1137
• Weighted residual factors for significantly intense reflections: 0.3326
• Weighted residual factors for all reflections included in the refinement: 0.3747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.314
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No