Information card for entry 7103812

Structure parameters

• Formula: C54 H64 B9 Mn N2 O3 P2
• Calculated formula: C54 H64 B9 Mn N2 O3 P2
• SMILES: [Mn]12345([C]67([BH]891[BH]1%102[BH]23[BH]3%114[BH]456[BH]578[BH]691[BH]%1023[BH]%11456)c1ccccc1)(C#[O])(C#[O])C#[O].[N+](CC)(CC)(CC)CC.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: The seventeen- and eighteen-electron metallacarbaboranes [1,1,1-(CO)~3~-2-Ph-closo-1,2-MnCB~9~H~9~]^n-^ (n = 1, 2): a structurally characterized, redox-related pair
• Authors of publication: Du, Shaowu; Farley, Robert D.; Harvey, Jeremy N.; Jeffery, John C.; Kautz, Jason A.; Maher, John P.; McGrath, Thomas D.; Murphy, Damien M.; Riis-Johannessen, T.; Stone, F. Gordon A.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 15
• Pages of publication: 1846 - 1847
• a: 13.4979 ± 0.0009 Å
• b: 26.154 ± 0.002 Å
• c: 15.1792 ± 0.0014 Å
• α: 90°
• β: 91.521 ± 0.007°
• γ: 90°
• Cell volume: 5356.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1815
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for significantly intense reflections: 0.1884
• Weighted residual factors for all reflections included in the refinement: 0.2466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No