Information card for entry 7112334

Structure parameters

• Formula: C35 H44 B Cl Fe N2 O2
• Calculated formula: C35 H44 B Cl Fe N2 O2
• SMILES: [Fe]1234(C#[O])(C#[O])([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)B(Cl)N(C(=C\C(=N/c1c(C)cc(C)cc1C)C)\C)c1c(C)cc(C)cc1C
• Title of publication: Coordinative trapping of the boron β-diketiminato system [B(NMesCMe)2CH] via metal-templated synthesis
• Authors of publication: Firinci, Erkan; Bates, Joshua I.; Riddlestone, Ian M.; Phillips, Nicholas; Aldridge, Simon
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 15
• Pages of publication: 1509 - 1511
• a: 13.9947 ± 0.0002 Å
• b: 16.4994 ± 0.0002 Å
• c: 14.7643 ± 0.0002 Å
• α: 90°
• β: 95.8847 ± 0.0006°
• γ: 90°
• Cell volume: 3391.17 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.086
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for all reflections: 0.1316
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9605
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108847
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No