Information card for entry 4086248

Structure parameters

• Formula: C74 H104 B Fe K N8 O11
• Calculated formula: C74 H104 B Fe K N8 O11
• SMILES: [Fe]12(=C3N([B](N4C=1N(C=C4)c1c(cc(cc1C)C)C)(N1C=2N(C=C1)c1c(cc(cc1C)C)C)c1ccccc1)C=CN3c1c(cc(cc1C)C)C)(C#[O])C#[O].[K]1234567[O]8CC[N]96CC[O]3CC[O]2CC[N]7(CC[O]1CC8)CC[O]5CC[O]4CC9.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Low-Valent Iron Carbonyl Complexes with a Tripodal Carbene Ligand
• Authors of publication: Hickey, Anne K.; Chen, Chun-Hsing; Pink, Maren; Smith, Jeremy M.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 4560
• a: 15.9892 ± 0.0005 Å
• b: 16.2233 ± 0.0006 Å
• c: 16.4966 ± 0.0005 Å
• α: 67.9708 ± 0.0018°
• β: 77.5592 ± 0.0018°
• γ: 70.378 ± 0.0017°
• Cell volume: 3716.7 ± 0.2 ų
• Cell temperature: 186 ± 2 K
• Ambient diffraction temperature: 186 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No