Information card for entry 4114534

Structure parameters

• Common name: holjs71
• Formula: C44 H67 Fe N3
• Calculated formula: C44 H67 Fe N3
• SMILES: [FeH]1([N](=C(C(C)(C)C)C=C(N1c1c(C(C)C)cccc1C(C)C)C(C)(C)C)c1c(cccc1C(C)C)C(C)C)[n]1ccc(C(C)(C)C)cc1
• 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: 12.4878 ± 0.0007 Å
• b: 18.2203 ± 0.0011 Å
• c: 19.649 ± 0.0011 Å
• α: 90°
• β: 107.997 ± 0.001°
• γ: 90°
• Cell volume: 4252 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• 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: 0.0696
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No