Information card for entry 4070606

Structure parameters

• Formula: C13 H26 B7 Fe O3 P
• Calculated formula: C13 H26 B7 Fe O3 P
• SMILES: [C]1234OC=C([B]5673[BH]382[Fe]291([BH]145[BH]457[BH]768[BH]632[BH]914[CH]576)([P](CC)(CC)CC)(C#[O])C#[O])C
• 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: 13.1331 ± 0.0007 Å
• b: 15.1294 ± 0.0008 Å
• c: 19.8109 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3936.3 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0661
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No