Information card for entry 4128173

Structure parameters

• Formula: C50 H48.5 Cl4 Mn N9 O8
• Calculated formula: C50 H46.5 Cl4 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: 37.0495 ± 0.0015 Å
• b: 37.0495 ± 0.0015 Å
• c: 14.6013 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 20042.7 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 80
• Hermann-Mauguin space group symbol: I 41
• Hall space group symbol: I 4bw
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2053
• Weighted residual factors for all reflections included in the refinement: 0.2268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No