Information card for entry 7062016

Structure parameters

• Formula: C80 H67 Cl8 N9 P2
• Calculated formula: C80 H67 Cl8 N9 P2
• Title of publication: Crystalline salts of anionic free-base tetrapyrazinoporphyrazines with alkyl-substituents or an extended π-electron system
• Authors of publication: Faraonov, Maxim A.; Osipov, Nikita G.; Romanenko, Nikita R.; Kuzmin, Alexey V.; Kornev, Alexey B.; Stuzhin, Pavel A.; Khasanov, Salavat S.; Konarev, Dmitri V.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 46
• Pages of publication: 22195 - 22202
• a: 21.0879 ± 0.0011 Å
• b: 21.1652 ± 0.001 Å
• c: 32.4886 ± 0.0012 Å
• α: 90°
• β: 95.537 ± 0.004°
• γ: 90°
• Cell volume: 14433 ± 1.2 ų
• Cell temperature: 108 ± 7 K
• Ambient diffraction temperature: 108.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2478
• Residual factor for significantly intense reflections: 0.1805
• Weighted residual factors for significantly intense reflections: 0.3983
• Weighted residual factors for all reflections included in the refinement: 0.4348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No