Information card for entry 4085920

Structure parameters

• Formula: C78 H70 B2 Fe N6
• Calculated formula: C78 H70 B2 Fe N6
• SMILES: [Fe]([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)([n]1ccccc1)[n]1ccccc1.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccc(cc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 37.7072 ± 0.0015 Å
• b: 11.5665 ± 0.0004 Å
• c: 28.6833 ± 0.0011 Å
• α: 90°
• β: 94.711 ± 0.003°
• γ: 90°
• Cell volume: 12467.7 ± 0.8 ų
• Cell temperature: 105.6 ± 0.6 K
• Ambient diffraction temperature: 105.6 ± 0.6 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: 0.169
• Residual factor for significantly intense reflections: 0.0851
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2399
• Goodness-of-fit parameter for all reflections included in the refinement: 0.943
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No