Information card for entry 4349063

Structure parameters

• Formula: C38 H53 Fe I N2
• Calculated formula: C38 H53 Fe I N2
• SMILES: [Fe]1234(I)([c]5([c]1([cH]2[c]3([cH]45)C(C)(C)C)C(C)(C)C)C(C)(C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: N-Heterocyclic carbene adducts to [Cp′FeI]2: synthesis and molecular and electronic structure
• Authors of publication: Reiners, Matthias; Baabe, Dirk; Harms, Kristoffer; Maekawa, Miyuki; Daniliuc, Constantin G.; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 2
• Pages of publication: 250
• a: 9.7691 ± 0.0004 Å
• b: 38.5982 ± 0.0014 Å
• c: 9.6194 ± 0.0004 Å
• α: 90°
• β: 99.676 ± 0.004°
• γ: 90°
• Cell volume: 3575.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0582
• Weighted residual factors for significantly intense reflections: 0.0957
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.328
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No