Information card for entry 1570985

Structure parameters

• Formula: C64 H66 Cl2 Mn2 N6 O8
• Calculated formula: C64 H66 Cl2 Mn2 N6 O8
• Title of publication: Controlling product selectivity during dioxygen reduction with Mn complexes using pendent proton donor relays and added base.
• Authors of publication: Cook, Emma N.; Courter, Ian M.; Dickie, Diane A.; Machan, Charles W.
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 12
• Pages of publication: 4478 - 4488
• a: 15.378 ± 0.0004 Å
• b: 9.8097 ± 0.0002 Å
• c: 20.2954 ± 0.0005 Å
• α: 90°
• β: 109.076 ± 0.0018°
• γ: 90°
• Cell volume: 2893.51 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No