Information card for entry 7038352

Structure parameters

• Formula: C43 H59.97 Br0.03 Fe2 N5 O2.97
• Calculated formula: C43 H59.9745 Br0.0255 Fe2 N5 O2.9745
• 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: 8.4739 ± 0.0006 Å
• b: 24.7199 ± 0.0014 Å
• c: 19.8286 ± 0.0012 Å
• α: 90°
• β: 95.685 ± 0.002°
• γ: 90°
• Cell volume: 4133.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0737
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No