Information card for entry 4109592

Structure parameters

• Common name: holas09
• Formula: C96 H148 Fe2 N4
• Calculated formula: C96 H148 Fe2 N4
• SMILES: [Fe]123([H][Fe]42([H]1)[N](=C(C(C)(C)C)C=C(N4c1c(cc(cc1C(C)C)C(C)C)C(C)C)C(C)(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C)[N](=C(C(C)(C)C)C=C(N3c1c(cc(C(C)C)cc1C(C)C)C(C)C)C(C)(C)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C.Cc1ccccc1.Cc1ccccc1
• 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: 50.91 ± 0.003 Å
• b: 14.3387 ± 0.0009 Å
• c: 28.6998 ± 0.0018 Å
• α: 90°
• β: 123.668 ± 0.001°
• γ: 90°
• Cell volume: 17436.2 ± 1.9 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: 0.0607
• Residual factor for significantly intense reflections: 0.0467
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No