Information card for entry 7062017

Structure parameters

• Formula: C120 H90 Cl10 K N18 O6
• Calculated formula: C120 H90 Cl10 K N18 O6
• 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: 14.2695 ± 0.0006 Å
• b: 20.308 ± 0.0008 Å
• c: 20.3344 ± 0.0008 Å
• α: 98.685 ± 0.003°
• β: 110.185 ± 0.004°
• γ: 103.628 ± 0.003°
• Cell volume: 5197.8 ± 0.4 ų
• Cell temperature: 102 ± 3 K
• Ambient diffraction temperature: 101.15 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: 0.129
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.1693
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No