Information card for entry 4077115

Structure parameters

• Formula: C45 H45 Fe N O6 P2
• Calculated formula: C45 H45 Fe N O6 P2
• SMILES: [Fe]123([P](c4ccccc4)(c4ccccc4)CC[P]1(c1ccccc1)c1ccccc1)(OC(C(=C3C(=O)OC)C(=O)OC)(C=[N]2C(C)(C)C)c1ccccc1)C#[O]
• Title of publication: 1,3-Dipolar Cycloaddition to the Fe−OC Fragment. 19. Synthesis and Properties of Fe(CO)2(PR3)(R1NC(R2)−C(R3)O) and Fe(CO)(Ph2PCH2CH2PPh2)(R1NC(R2)−C(R3)O) and Their Reactivity toward Dipolarophiles. First X-ray Crystal Structure of the Initial Bicyclo[2.2.1] Adduct
• Authors of publication: Siebenlist, Ron; Frühauf, Hans-Werner; Vrieze, Kees; Smeets, Wilberth J. J.; Spek, Anthony L.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 25
• Pages of publication: 5628
• a: 11.5238 ± 0.0007 Å
• b: 23.0239 ± 0.0015 Å
• c: 18.757 ± 0.0009 Å
• α: 90°
• β: 125.762 ± 0.005°
• γ: 90°
• Cell volume: 4038.3 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.151
• Residual factor for significantly intense reflections: 0.0692
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoK\α
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No