Information card for entry 4109591

Structure parameters

• Common name: holas19
• Formula: C47 H63 Fe N4
• Calculated formula: C47 H63 Fe N4
• SMILES: c1(ccccc1)[N]1[Fe]2([N](c3c(cccc3C(C)C)C(C)C)=C(C(C)(C)C)C=C(C(C)(C)C)N2c2c(cccc2C(C)C)C(C)C)[N]=1c1ccccc1
• Title of publication: Mechanistic Insight into NN Cleavage by a Low-Coordinate Iron(II) Hydride Complex
• Authors of publication: Azwana R. Sadique; Elizabeth A. Gregory; William W. Brennessel; Patrick L. Holland
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 8112 - 8121
• a: 22.938 ± 0.004 Å
• b: 10.2673 ± 0.0017 Å
• c: 19.629 ± 0.003 Å
• α: 90°
• β: 115.543 ± 0.002°
• γ: 90°
• Cell volume: 4171 ± 1.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No