Information card for entry 7240990

Structure parameters

• Chemical name: TBATPHAP
• Formula: C76 H119.79 N20 O14
• Calculated formula: C76 H119.788 N20 O14
• 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: 18.7617 ± 0.0008 Å
• b: 21.4672 ± 0.0009 Å
• c: 20.4528 ± 0.0008 Å
• α: 90°
• β: 90.527 ± 0.004°
• γ: 90°
• Cell volume: 8237.2 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.2122
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.2239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No