Information card for entry 4077263

Structure parameters

• Formula: C7 H22 B10 Fe O2 S2
• Calculated formula: C7 H22 B10 Fe O2 S2
• SMILES: [Fe]1234([CH]567[BH]891[B]1%102([BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[BH]5%1121)[S](C)C)(C#[O])(C#[O])[S](C)C
• Title of publication: Cage Substitution Reactions of Monocarbollide Carbonyl Complexes of Iron: Generation of Iminium Groups at a Boron Vertex†
• Authors of publication: Franken, Andreas; Du, Shaowu; Jelliss, Paul A.; Kautz, Jason A.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 8
• Pages of publication: 1597
• a: 6.7065 ± 0.0014 Å
• b: 14.0124 ± 0.0011 Å
• c: 18.68 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1755.4 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0428
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No