Information card for entry 4070607

Structure parameters

• Formula: C18 H41 B7 Fe O2 P2
• Calculated formula: C18 H41 B7 Fe O2 P2
• SMILES: [Fe]1234([C]567OC=C(C)[B]89%106[BH]615[BH]153[BH]396[BH]69%10[BH]278[BH]416[CH]539)(C#[O])([P](CC)(CC)CC)[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: 8.7786 ± 0.0006 Å
• b: 9.8596 ± 0.0007 Å
• c: 15.0003 ± 0.0011 Å
• α: 85.101 ± 0.004°
• β: 79.204 ± 0.003°
• γ: 82.038 ± 0.003°
• Cell volume: 1260.69 ± 0.16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.19
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No