Information card for entry 4113366

Structure parameters

• Formula: C12 H16 B8 Mn O5 P
• Calculated formula: C12 H16 B8 Mn O5 P
• SMILES: [Mn]([P]12([BH]345[BH]678[BH]9%103[BH]3%116[BH2]69([BH]93([BH]8%11([BH]147)[H]9)[H]6)[CH]25%10)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Syntheses and Structural Characterizations of endo-η1-, exo-η1-, η4-, η5-, and η6-Metallaphosphamonocarbaborane Complexes Derived from a Versatile New Polyborane Ligand: exo-6-R-arachno-6,7-PCB8H12
• Authors of publication: Daniel E. Kadlecek; Alexandra M. Shedlow; Sang Ook Kang; Patrick J. Carroll; Larry G. Sneddon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 212 - 220
• a: 10.1307 ± 0.0001 Å
• b: 14.8154 ± 0.0004 Å
• c: 13.2955 ± 0.0003 Å
• α: 90°
• β: 101.577 ± 0.002°
• γ: 90°
• Cell volume: 1954.93 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0568
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.0889
• Goodness-of-fit parameter for all reflections: 1.17
• Goodness-of-fit parameter for significantly intense reflections: 1.196
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No