Information card for entry 7114418

Structure parameters

• Common name: holjs47
• Chemical name: 2,2,6,6-tetramethyl-3,5-bis(2,6-diisopropylphenylimido)heptyl tert-butyl iron(II)
• Formula: C39 H62 Fe N2
• Calculated formula: C39 H62 Fe N2
• SMILES: [Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)C(C)(C)C
• Title of publication: Alkyl isomerisation in three-coordinate iron(ii) complexesElectronic supplementary information (ESI) available: general considerations, synthesis of compounds, kinetic studies and crystal data. See http://www.rsc.org/suppdata/cc/b2/b209389h/
• Authors of publication: Vela, Javier; Smith, Jeremy M.; Lachicotte, Rene J.; Holland, Patrick L.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 23
• Pages of publication: 2886
• a: 9.7226 ± 0.0005 Å
• b: 17.6389 ± 0.0009 Å
• c: 21.6557 ± 0.001 Å
• α: 90°
• β: 96.815 ± 0.001°
• γ: 90°
• Cell volume: 3687.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0975
• Residual factor for significantly intense reflections: 0.0777
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No