Information card for entry 4067465

Structure parameters

• Formula: C18 H17 B7 Br2 Fe N2 O3
• Calculated formula: C18 H17 B7 Br2 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(cc1)Br.Brc1ccc(cc1)C#N
• 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: 7.0436 ± 0.0004 Å
• b: 11.0543 ± 0.0006 Å
• c: 15.872 ± 0.0008 Å
• α: 75.372 ± 0.002°
• β: 83.398 ± 0.002°
• γ: 88.434 ± 0.002°
• Cell volume: 1187.84 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0574
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No