Information card for entry 7038350

Structure parameters

• Formula: C78 H104 Fe4 N10 O
• Calculated formula: C78 H104 Fe4 N10 O
• SMILES: c12[N]3=C(C=C(N([Fe]453[H][Fe]364[n]1c(N1C(=CC(=[N](c4c(C(C)C)cccc4C(C)C)[Fe]471[H][Fe]17(N(C(=CC(=[N]1c1[n]4c(N3C(=CC(=[N]6c3c(C(C)C)cccc3C(C)C)C)C)ccc1)C)C)c1c(C(C)C)cccc1C(C)C)O5)C)C)ccc2)c1c(C(C)C)cccc1C(C)C)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: 27.552 ± 0.003 Å
• b: 14.7337 ± 0.0013 Å
• c: 20.407 ± 0.002 Å
• α: 90°
• β: 120.459 ± 0.008°
• γ: 90°
• Cell volume: 7140.8 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1314
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1198
• Weighted residual factors for all reflections included in the refinement: 0.1404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No