Information card for entry 4074977

Structure parameters

• Formula: C21 H30 F6 Fe N2 O3 P2
• Calculated formula: C21 H30 F6 Fe N2 O3 P2
• SMILES: [Fe]1234([P](OC)(OC)Nc5ccccc5)([N]#CC)([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)C#[O].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Trapping of Unsaturated Small Molecules through Cyclization with Iron−Iminophosphorane Complexes
• Authors of publication: Kubo, Kazuyuki; Baba, Takayuki; Mizuta, Tsutomu; Miyoshi, Katsuhiko
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 3238
• a: 8.518 ± 0.0002 Å
• b: 15.784 ± 0.0004 Å
• c: 19.458 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2616.09 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No