Information card for entry 7062018

Structure parameters

• Formula: C74.21 H57.81 Cl7.4 N9 P2
• Calculated formula: C74.206 H57.804 Cl7.402 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: 21.5316 ± 0.001 Å
• b: 20.3754 ± 0.0007 Å
• c: 32.1634 ± 0.0013 Å
• α: 90°
• β: 95.265 ± 0.004°
• γ: 90°
• Cell volume: 14051 ± 1 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 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: 0.2059
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.2479
• Weighted residual factors for all reflections included in the refinement: 0.3012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No