Information card for entry 7240991

Structure parameters

• Chemical name: Ethyl acetate TPHAP
• Formula: C42 H53 F12 N9 O10 P2
• Calculated formula: C42 H53 F12 N9 O10 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: 8.6426 ± 0.0003 Å
• b: 17.2337 ± 0.0006 Å
• c: 18.5797 ± 0.0003 Å
• α: 109.028 ± 0.003°
• β: 99.333 ± 0.002°
• γ: 91.867 ± 0.003°
• Cell volume: 2570.64 ± 0.14 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1012
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1747
• Weighted residual factors for all reflections included in the refinement: 0.2018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No