Information card for entry 7060763

Structure parameters

• Formula: C55 H40 Cl2 N3 O P2
• Calculated formula: C55 H40 Cl2 N3 O P2
• Title of publication: Structure and properties of radical anion and dianion salts of organic dye trans-perinone and its mixed salt with gallium(iii) phthalocyanine
• Authors of publication: Faraonov, Maxim A.; Romanenko, Nikita R.; Mikhailenko, Maxim V.; Kuzmin, Alexey V.; Khasanov, Salavat S.; Konarev, Dmitri V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 30
• Pages of publication: 13599 - 13607
• a: 11.6004 ± 0.0004 Å
• b: 14.3107 ± 0.0005 Å
• c: 15.3727 ± 0.0005 Å
• α: 117.003 ± 0.003°
• β: 96.466 ± 0.002°
• γ: 101.062 ± 0.003°
• Cell volume: 2172.57 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0489
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No