Information card for entry 7060764

Structure parameters

• Formula: C81 H70 Cl7 Ga K N12 O7
• Calculated formula: C81 H70 Cl7 Ga K N12 O7
• 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: 14.1204 ± 0.0001 Å
• b: 15.0279 ± 0.0001 Å
• c: 18.5452 ± 0.0002 Å
• α: 96.861 ± 0.001°
• β: 93.415 ± 0.001°
• γ: 103.888 ± 0.001°
• Cell volume: 3776.96 ± 0.06 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No