Information card for entry 4072764

Structure parameters

• Formula: C41 H35 Fe N P2
• Calculated formula: C41 H35 Fe N P2
• SMILES: [Fe]12345([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C1=C([C@H]1C#N)c1ccccc1)[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: Deprotonation of Iron Vinylidene Complexes Containing a dppe Ligand
• Authors of publication: Yen, Yung-Sheng; Lin, Ying-Chih; Liu, Yi-Hung; Wang, Yu
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 5
• Pages of publication: 1250
• a: 9.5019 ± 0.0002 Å
• b: 10.3879 ± 0.0004 Å
• c: 10.5069 ± 0.0003 Å
• α: 112.468 ± 0.0016°
• β: 112.49 ± 0.002°
• γ: 98.281 ± 0.0019°
• Cell volume: 832.75 ± 0.05 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No