Information card for entry 7119926

Structure parameters

• Formula: C28 H49 Fe N2
• Calculated formula: C28 H49 Fe N2
• SMILES: [Fe]1234([c]5([c]1([cH]2[c]3([cH]45)C(C)(C)C)C(C)(C)C)C(C)(C)C)=C1N(C(=C(N1C(C)C)C)C)C(C)C
• Title of publication: Reversible dinitrogen binding to [Cp′Fe(NHC)] associated with an N2-induced spin state change
• Authors of publication: Reiners, Matthias; Baabe, Dirk; Zaretzke, Marc-Kevin; Freytag, Matthias; Walter, Marc D.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.4338 ± 0.0002 Å
• b: 32.7254 ± 0.0008 Å
• c: 9.2738 ± 0.0002 Å
• α: 90°
• β: 106.186 ± 0.002°
• γ: 90°
• Cell volume: 2749.57 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0822
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.1944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No