Information card for entry 4068305

Structure parameters

• Formula: C60 H63 B Fe N2 O Si
• Calculated formula: C60 H63 B Fe N2 O Si
• SMILES: [Fe]1([O]2CCCC2)([N](=C(c2ccccc2)c2ccccc2)CC[N]1=C(c1ccccc1)c1ccccc1)C[Si](C)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Electron-Deficient Iron Alkyl Complexes Supported by Diimine Ligand (Ph2CN)2C2H4: Evidence for Reversible Ethylene Binding
• Authors of publication: Volbeda, Jeroen; Meetsma, Auke; Bouwkamp, Marco W.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 209
• a: 42.767 ± 0.007 Å
• b: 9.6646 ± 0.0016 Å
• c: 24.712 ± 0.004 Å
• α: 90°
• β: 90.126 ± 0.002°
• γ: 90°
• Cell volume: 10214 ± 3 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1115
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No