Information card for entry 4077266

Structure parameters

• Formula: C12 H27 B10 Fe N O2
• Calculated formula: C12 H27 B10 Fe N O2
• SMILES: [Fe]123456([CH]789[B]%10%111([BH]1%122[B]2%133([BH]347[BH]479[BH]98%10[BH]8%11%12[BH]%101%13[BH]234[BH]798%10)[N](=CC)C)[CH]5=[CH]6C(C)(C)C)(C#[O])C#[O]
• 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: 9.3727 ± 0.0013 Å
• b: 12.8796 ± 0.0008 Å
• c: 16.719 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2018.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.035
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0817
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No