Information card for entry 4086759

Structure parameters

• Formula: C48 H59 B Cl2 F3 Fe N9 O4 S4
• Calculated formula: C44 H51 B Cl2 F3 Fe N9 O3 S4
• SMILES: [Fe]12([S]=C3N(C=CN3[BH](N3C(=[S]1)N(C=C3)c1ccccc1)N1C(=[S]2)N(C=C1)c1ccccc1)c1ccccc1)(C#[N]C(C)(C)C)(C#[N]C(C)(C)C)C#[N]C(C)(C)C.ClCCl.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Formation of Di-tert-butylurea from a Mononuclear Iron Tris(isocyanide) Complex
• Authors of publication: Gowda, Anitha S.; Baur, Andreas; Scaggs, Carl A.; Petersen, Jeffrey L.; Hoover, Jessica M.
• Journal of publication: Organometallics
• Year of publication: 2016
• a: 12.832 ± 0.0006 Å
• b: 14.2976 ± 0.0006 Å
• c: 16.8528 ± 0.0008 Å
• α: 90.041 ± 0.0013°
• β: 94.5144 ± 0.0014°
• γ: 115.253 ± 0.0012°
• Cell volume: 2785.7 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1131
• 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