Information card for entry 4126491

Structure parameters

• Formula: C54 H86 B Fe N9 O2
• Calculated formula: C54 H86 B Fe N9 O2
• SMILES: [Fe]12(=C3N(C(=CN3[B](N3C=1N(C(=C3)C(C)C)C(C)C)(N1C=2N(C(=C1)C(C)C)C(C)C)c1ccccc1)C(C)C)C(C)C)(=C1C(=C1N(C(C)C)C(C)C)N(C(C)C)C(C)C)(C#[O])C#N.O1CCCC1
• Title of publication: Cyanide Ligand Assembly by Carbon Atom Transfer to an Iron Nitride.
• Authors of publication: Martinez, Jorge L.; Lin, Hsiu-Jung; Lee, Wei-Tsung; Pink, Maren; Chen, Chun-Hsing; Gao, Xinfeng; Dickie, Diane A.; Smith, Jeremy M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 16.3579 ± 0.0008 Å
• b: 19.2761 ± 0.001 Å
• c: 18.4105 ± 0.0009 Å
• α: 90°
• β: 103.274 ± 0.003°
• γ: 90°
• Cell volume: 5650 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections: 0.1139
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No