Information card for entry 4106511

Structure parameters

• Common name: 10016a
• Formula: C15 H35 Cl2 Fe N7
• Calculated formula: C15 H35 Cl2 Fe N7
• SMILES: [Fe]12(Cl)(Cl)[N](CC[N]1(CC[N]2=C(N(C)C)N(C)C)C)=C(N(C)C)N(C)C
• Title of publication: A More Reactive Trigonal-Bipyramidal High-Spin Oxoiron(IV) Complex with a cis-Labile Site
• Authors of publication: Jason England; Yisong Guo; Katherine M. Van Heuvelen; Matthew A. Cranswick; Gregory T. Rohde; Emile L. Bominaar; Eckard Münck; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 11880 - 11883
• a: 9.0439 ± 0.0011 Å
• b: 10.4536 ± 0.0013 Å
• c: 12.3764 ± 0.0016 Å
• α: 68.485 ± 0.002°
• β: 84.128 ± 0.002°
• γ: 77.745 ± 0.002°
• Cell volume: 1063.4 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0318
• Residual factor for significantly intense reflections: 0.0259
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0683
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No