Information card for entry 4038310

Structure parameters

• Formula: C45 H53 Fe N4 O4 P
• Calculated formula: C45 H53 Fe N4 O4 P
• SMILES: [Fe]([P](C(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1ccccc1)=C1N(C(=C(N1C)C)C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Isolation of Elusive Electrophilic Phosphinidene Complexes with π-Donor N-Heterocyclic Vinyl Substituents.
• Authors of publication: Rottschäfer, Dennis; Neumann, Beate; Stammler, Hans-Georg; Andrada, Diego Marcelo; Ghadwal, Rajendra S.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.3827 ± 0.0002 Å
• b: 20.2897 ± 0.0004 Å
• c: 20.0193 ± 0.0004 Å
• α: 90°
• β: 103.111 ± 0.002°
• γ: 90°
• Cell volume: 4107.37 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0535
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No