Information card for entry 7103813

Structure parameters

• Formula: C46 H44 B9 Mn N O3 P2
• Calculated formula: C46 H44 B9 Mn N O3 P2
• SMILES: [Mn]12345(C#[O])(C#[O])(C#[O])[C]67(c8ccccc8)[BH]891[BH]1%102[BH]23[BH]3%114[BH]456[BH]578[BH]691[BH]%1023[BH]%11456.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: 10.8998 ± 0.0001 Å
• b: 13.9049 ± 0.0001 Å
• c: 15.7182 ± 0.0002 Å
• α: 85.196 ± 0.001°
• β: 70.333 ± 0.001°
• γ: 79.926 ± 0.001°
• Cell volume: 2207.91 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0389
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No