Information card for entry 4070609

Structure parameters

• Formula: C19 H43 B7 Fe O2 P2
• Calculated formula: C19 H43 B7 Fe O2 P2
• SMILES: [Fe]12345([C]67(OC/C5=C(C)\[P+](CC)(CC)CC)[BH]581[BH]196[BH]627[BH]279[BH]981[BH]135[BH]462[CH]791)(C#[O])[P](CC)(CC)CC
• Title of publication: A 10-Vertex Iron−Dicarbollide System Formed by Insertion of {Fe(CO)4} into 8-Vertex [closo-1-CB7H8]−: Synthesis and Reactivity Studies
• Authors of publication: Franken, Andreas; McGrath, Thomas D.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 5
• Pages of publication: 908
• a: 7.8468 ± 0.0005 Å
• b: 20.1965 ± 0.0014 Å
• c: 16.5178 ± 0.0011 Å
• α: 90°
• β: 98.123 ± 0.002°
• γ: 90°
• Cell volume: 2591.4 ± 0.3 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: 0.078
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No