Information card for entry 7120352

Structure parameters

• Formula: C175.88 H98 B Fe6 N6 O
• Calculated formula: C157.5 H73 B Fe6 N6 O
• Title of publication: Tri- and Hexaferrocenyl- Substituted Subphthalocyanines in Quest for the Optimum Electron Donor-Acceptor Distance
• Authors of publication: Fernandez Ariza, Javier; Krick Calderon, Rafael M.; Perles, Josefina; Rodriguez Morgade, Maria Salome; Guldi, Dirk M.; Torres, Tomás
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 18.502 ± 0.0012 Å
• b: 24.5206 ± 0.0013 Å
• c: 26.9051 ± 0.0017 Å
• α: 90°
• β: 107.644 ± 0.002°
• γ: 90°
• Cell volume: 11632.1 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1981
• Residual factor for significantly intense reflections: 0.1581
• Weighted residual factors for significantly intense reflections: 0.465
• Weighted residual factors for all reflections included in the refinement: 0.5416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No