Information card for entry 4128171

Structure parameters

• Formula: C138 H90 B2 F40 Mn N9 O8
• Calculated formula: C138 H90 B2 F40 Mn N9 O8
• Title of publication: Switchable Aromaticity in an Isostructural Mn Phthalocyanine Series Isolated in Five Separate Redox States.
• Authors of publication: Hunt, Camden; Peterson, Madeline; Anderson, Cassidy; Chang, Tieyan; Wu, Guang; Scheiner, Steve; Ménard, Gabriel
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2604 - 2613
• a: 45.776 ± 0.004 Å
• b: 45.776 ± 0.004 Å
• c: 14.458 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 30296 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.1981
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No