Information card for entry 4128172

Structure parameters

• Formula: C96 H132 K2 Mn N13 O20
• Calculated formula: C96 H132 K2 Mn N13 O20
• 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: 14.626 ± 0.003 Å
• b: 17.578 ± 0.004 Å
• c: 19.915 ± 0.004 Å
• α: 87.379 ± 0.007°
• β: 70.556 ± 0.005°
• γ: 89.075 ± 0.006°
• Cell volume: 4823 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1757
• Residual factor for significantly intense reflections: 0.0758
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.2103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No