Information card for entry 4067461

Structure parameters

• Formula: C7 H16 B7 Fe N O3
• Calculated formula: C7 H16 B7 Fe N O3
• SMILES: [C]1234OC[N](C)(C)[Fe]5671([BH]182[BH]293[BH]345[BH]459[BH]982[BH]261[BH]734[CH]592)(C#[O])C#[O]
• Title of publication: Toward Supramolecular Assembly of 10-Vertex {closo-2,1,10-FeC2B7} Clusters: Intramolecular Imidate Formation and Polymetallic, Polycluster Species
• Authors of publication: Franken, Andreas; McGrath, Thomas D.; Stone, F. Gordon A.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 10
• Pages of publication: 2234
• a: 7.913 ± 0.002 Å
• b: 14.313 ± 0.004 Å
• c: 11.945 ± 0.003 Å
• α: 90°
• β: 101.863 ± 0.005°
• γ: 90°
• Cell volume: 1324 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 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: 0.0633
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0801
• Weighted residual factors for all reflections included in the refinement: 0.0905
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No