Information card for entry 4086651

Structure parameters

• Formula: C51 H76 B Fe K N6 O10
• Calculated formula: C51 H76 B Fe K N6 O10
• SMILES: [Fe]1(=C2N(C=CN2[B](N2C=1N(C=C2)C(C)(C)C)(c1ccccc1)c1ccccc1)C(C)(C)C)(C#[O])(C#[O])C#[O].[K]1234567[O]8CC[N]29CC[O]3CC[O]4CC[N]5(CC[O]6CC8)CC[O]7CC[O]1CC9.O1CCCC1
• Title of publication: A Bidentate Carbene Ligand Stabilizes a Low-Coordinate Iron(0) Carbonyl Complex
• Authors of publication: Hickey, Anne K.; Lee, Wei-Tsung; Chen, Chun-Hsing; Pink, Maren; Smith, Jeremy M.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 17
• Pages of publication: 3069
• a: 19.0675 ± 0.0011 Å
• b: 15.385 ± 0.001 Å
• c: 20.8311 ± 0.0013 Å
• α: 90°
• β: 116.91 ± 0.0018°
• γ: 90°
• Cell volume: 5449.2 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No