Information card for entry 4114535

Structure parameters

• Common name: holjs58
• Formula: C41 H64 Fe N2
• Calculated formula: C41 H64 Fe N2
• SMILES: [Fe]1(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C(C)(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)/C(=C/CC)CC
• Title of publication: NN Bond Cleavage by a Low-Coordinate Iron(II) Hydride Complex
• Authors of publication: Jeremy M. Smith; Rene J. Lachicotte; Patrick L. Holland
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15752 - 15753
• a: 9.9128 ± 0.0007 Å
• b: 12.612 ± 0.0009 Å
• c: 16.8887 ± 0.0012 Å
• α: 96.477 ± 0.001°
• β: 96.767 ± 0.001°
• γ: 112.794 ± 0.001°
• Cell volume: 1903.8 ± 0.2 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0811
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1755
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No