Information card for entry 4304806

Structure parameters

• Formula: C74 H70 Br12 Li2 Mn N O11 P2
• Calculated formula: C74 H70 Br12 Li2 Mn N O11 P2
• SMILES: Brc1c2c(c(Br)c(Br)c1Br)O[Mn]134(O2)[O]2[Li]([O]3c3c(Br)c(Br)c(Br)c(Br)c3[O]1[Li]([O]4c1c2c(Br)c(Br)c(Br)c1Br)([O]1CCCC1)[O]1CCCC1)([O]1CCCC1)[O]1CCCC1.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)N=P(c1ccccc1)(c1ccccc1)c1ccccc1.C1CCCO1
• Title of publication: Reactions of Tetrabromocatecholatomanganese(III) Complexes with Dioxygen
• Authors of publication: Clarence J. Rolle; Kenneth I. Hardcastle; Jake D. Soper
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1892 - 1894
• a: 12.8717 ± 0.0012 Å
• b: 29.85 ± 0.003 Å
• c: 21.778 ± 0.002 Å
• α: 90°
• β: 102.641 ± 0.002°
• γ: 90°
• Cell volume: 8164.7 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0964
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No