Information card for entry 4085923

Structure parameters

• Formula: C53 H63 Br2 Fe N3
• Calculated formula: C53 H63 Br2 Fe N3
• SMILES: Br[Fe]1(Br)[N](=C(c2ccccc2)N1C1c2c(C=Cc3ccccc13)cccc2)C1c2c(C=Cc3ccccc13)cccc2.C(CC)C[N+](CCCC)(CCCC)CCCC
• Title of publication: Mono- and Dinuclear Neutral and Cationic Iron(II) Compounds Supported by an Amidinato-diolefin Ligand: Characterization and Catalytic Application
• Authors of publication: Lichtenberg, Crispin; Adelhardt, Mario; Wörle, Michael; Büttner, Torsten; Meyer, Karsten; Grützmacher, Hansjörg
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 12
• Pages of publication: 3079
• a: 40.243 ± 0.0012 Å
• b: 15.3735 ± 0.0004 Å
• c: 17.0453 ± 0.0005 Å
• α: 90°
• β: 113.968 ± 0.004°
• γ: 90°
• Cell volume: 9636.2 ± 0.6 ų
• Cell temperature: 101.9 ± 0.4 K
• Ambient diffraction temperature: 101.9 ± 0.4 K
• Number of distinct elements: 5
• 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: 0.0425
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No