Information card for entry 4107773

Structure parameters

• Common name: holph19
• Formula: C70 H106 Fe2 N6 O2
• Calculated formula: C70 H106 Fe2 N6 O2
• SMILES: N1(c2c(cccc2C(C)C)C(C)C)C(C)=CC(=[N]([Fe]21[N](=CC)[Fe]1([N](c3c(cccc3C(C)C)C(C)C)=C(C)C=C(N1c1c(cccc1C(C)C)C(C)C)C)[N]2=CC)c1c(cccc1C(C)C)C(C)C)C.C1CCCO1.C1CCCO1
• Title of publication: The Reactivity Patterns of Low-Coordinate Iron-Hydride Complexes
• Authors of publication: Ying Yu; Azwana R. Sadique; Jeremy M. Smith; Thomas R. Dugan; Ryan E. Cowley; William W. Brennessel; Christine J. Flaschenriem; Eckhard Bill; Thomas R. Cundari; Patrick L. Holland
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 6624 - 6638
• a: 13.4952 ± 0.001 Å
• b: 13.7544 ± 0.001 Å
• c: 18.0711 ± 0.0014 Å
• α: 90°
• β: 101.095 ± 0.001°
• γ: 90°
• Cell volume: 3291.6 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No