Information card for entry 4128170

Structure parameters

• Formula: C80.5 H54 B F21.5 Mn N9 O8
• Calculated formula: C80.7 H54 B F21.5 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: 12.448 ± 0.006 Å
• b: 16.428 ± 0.008 Å
• c: 19.623 ± 0.01 Å
• α: 72.87 ± 0.011°
• β: 78.954 ± 0.012°
• γ: 70.115 ± 0.009°
• Cell volume: 3587 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2466
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No