Information card for entry 7249512

Structure parameters

• Formula: C26 H28 Mn N2 O6
• Calculated formula: C26 H28 Mn N2 O6
• Title of publication: Solvation and oxidation effects on the crystal structure and morphology of tetraoxolene-based materials
• Authors of publication: Kamin, Ashlyn A.; Brannan, E. J.; Snook, Kathleen M.; Krajewski, Sebastian; Gannon, Paige M.; Kaminsky, Werner; Xiao, Dianne J.
• Journal of publication: CrystEngComm
• Year of publication: 2024
• Journal volume: 26
• Journal issue: 45
• Pages of publication: 6396 - 6402
• a: 8.0608 ± 0.0009 Å
• b: 13.3977 ± 0.0014 Å
• c: 11.7569 ± 0.0014 Å
• α: 90°
• β: 91.241 ± 0.006°
• γ: 90°
• Cell volume: 1269.4 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.1057
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No