Information card for entry 4074976

Structure parameters

• Formula: C26 H32 Fe N O8 P
• Calculated formula: C26 H32 Fe N O8 P
• SMILES: [Fe]12345([P](OC)(OC)N(c6ccccc6)C(=C(C(=O)OC)C5=O)C(=O)OC)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)C#[O]
• 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: 15.454 ± 0.0003 Å
• b: 14.694 ± 0.0003 Å
• c: 23.737 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5390.22 ± 0.17 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No