Information card for entry 7038351

Structure parameters

• Formula: C43 H57 Fe2 N5 O4
• Calculated formula: C43 H57 Fe2 N5 O4
• SMILES: [Fe]1234[O]=C(O[Fe]5([O]=C(O1)C)[N](=C(C=C(N5c1c(cccc1C(C)C)C(C)C)C)C)c1[n]3c([N]4=C(C=C(N2c2c(C(C)C)cccc2C(C)C)C)C)ccc1)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: 11.9225 ± 0.0013 Å
• b: 12.8497 ± 0.0018 Å
• c: 14.4515 ± 0.0015 Å
• α: 80.894 ± 0.005°
• β: 73.815 ± 0.004°
• γ: 78.882 ± 0.007°
• Cell volume: 2073.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No