Information card for entry 4070608

Structure parameters

• Formula: C18.5 H42 B7 Cl Fe O2 P2
• Calculated formula: C18.5 H42 B7 Cl Fe O2 P2
• SMILES: [Fe]12345([C]67(OCC\5=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.C(Cl)Cl
• 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: 12.2721 ± 0.0015 Å
• b: 14.7948 ± 0.0018 Å
• c: 17.112 ± 0.002 Å
• α: 106.637 ± 0.006°
• β: 107.82 ± 0.006°
• γ: 98.8 ± 0.006°
• Cell volume: 2733.7 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.0863
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No