Information card for entry 7114420

Structure parameters

• Formula: C31 H46 Fe N2
• Calculated formula: C31 H46 Fe N2
• SMILES: [Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)CC
• 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: 15.7646 ± 0.0012 Å
• b: 9.3607 ± 0.0007 Å
• c: 20.6882 ± 0.0016 Å
• α: 90°
• β: 93.906 ± 0.001°
• γ: 90°
• Cell volume: 3045.8 ± 0.4 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: 0.0789
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No