Information card for entry 4067453

Structure parameters

• Formula: C14 H39 B8 Fe O P2
• Calculated formula: C14 H39 B8 Fe O P2
• SMILES: [P]([Fe]1234([P](CC)(CC)CC)([BH]567[CH]89[BH]%1015[BH]158[BH]869[BH]695[BH]2%101[BH]49[BH]3786)C#[O])(CC)(CC)CC
• Title of publication: Paramagnetic 10-Vertex Ferramonocarboranes
• Authors of publication: Adams, Christopher J.; Franken, Andreas; Hodson, Bruce E.; McGrath, Thomas D.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 10
• Pages of publication: 2377
• a: 13.9797 ± 0.0007 Å
• b: 10.4948 ± 0.0004 Å
• c: 16.2278 ± 0.0008 Å
• α: 90°
• β: 103.008 ± 0.002°
• γ: 90°
• Cell volume: 2319.75 ± 0.19 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0495
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0875
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No