Information card for entry 4067464

Structure parameters

• Formula: C11 H15 B7 Fe N2 O3
• Calculated formula: C11 H15 B7 Fe N2 O3
• SMILES: [C]1234OC(=[NH][Fe]5671([BH]182[BH]293[BH]345[BH]459[BH]982[BH]261[BH]734[CH]592)(C#[O])C#[O])c1ccc(N)cc1
• 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: 33.19 ± 0.008 Å
• b: 7.603 ± 0.0016 Å
• c: 12.716 ± 0.003 Å
• α: 90°
• β: 90.621 ± 0.004°
• γ: 90°
• Cell volume: 3208.6 ± 1.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No