Information card for entry 7038349

Structure parameters

• Formula: C78 H51 Br2 Fe2 N5
• Calculated formula: C39 H51 Br2 Fe2 N5
• SMILES: C1(=CC(C)=[N](c2c(cccc2C(C)C)C(C)C)[Fe]23N1c1cccc(n1)[N]1=C(C=C(C)N(c4c(cccc4C(C)C)C(C)C)[Fe]1([Br]2)[Br]3)C)C
• Title of publication: An iron(ii) hydride complex of a ligand with two adjacent β-diketiminate binding sites and its reactivity.
• Authors of publication: Gehring, Henrike; Metzinger, Ramona; Braun, Beatrice; Herwig, Christian; Harder, Sjoerd; Ray, Kallol; Limberg, Christian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 7
• Pages of publication: 2989 - 2996
• a: 15.8933 ± 0.0005 Å
• b: 15.8933 ± 0.0005 Å
• c: 30.318 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7658.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No