Information card for entry 4126162

Structure parameters

• Formula: C40.75 H10.75 B Cl2.25 F12 N11
• Calculated formula: C40.75 H10.75 B Cl2.25 F12 N11
• Title of publication: Subphthalocyanines Axially Substituted with a Tetracyanobuta-1,3-diene-Aniline Moiety: Synthesis, Structure, and Physicochemical Properties.
• Authors of publication: Winterfeld, Kim A.; Lavarda, Giulia; Guilleme, Julia; Sekita, Michael; Guldi, Dirk M.; Torres, Tomás; Bottari, Giovanni
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 15
• Pages of publication: 5520 - 5529
• a: 8.3602 ± 0.0006 Å
• b: 20.2111 ± 0.0016 Å
• c: 23.8869 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4036.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.2302
• Residual factor for significantly intense reflections: 0.1484
• Weighted residual factors for significantly intense reflections: 0.3648
• Weighted residual factors for all reflections included in the refinement: 0.4047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.344
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No