Information card for entry 4082318

Structure parameters

• Formula: C38 H48 B2 Cl2 Fe2 N2 O4
• Calculated formula: C38 H48 B2 Cl2 Fe2 N2 O4
• SMILES: B(N1C=C(C)C(C(=C1)C)C1C(=CN(B(Cl)[Fe]2345(C#[O])(C#[O])[c]6([c]2([c]3([c]4([c]56C)C)C)C)C)C=C1C)C)(Cl)[Fe]1234(C#[O])([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)C#[O]
• Title of publication: Short Survey of the Chemical Reduction Behavior of the Base-Stabilized Iron Dichloroboryl Complexes [(η5-C5Me5)Fe(CO)2BCl2(LB)]
• Authors of publication: Braunschweig, Holger; Damme, Alexander; Dewhurst, Rian D.; Kramer, Thomas; Krummenacher, Ivo; Phukan, Ashwini K.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 2
• Pages of publication: 604
• a: 6.8588 ± 0.0005 Å
• b: 8.5384 ± 0.0005 Å
• c: 17.7515 ± 0.0012 Å
• α: 86.094 ± 0.003°
• β: 89.612 ± 0.004°
• γ: 68.163 ± 0.003°
• Cell volume: 962.55 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0616
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1102
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No