Information card for entry 4109495

Structure parameters

• Formula: C37 H53 Fe N5 Si
• Calculated formula: C37 H53 Fe N5 Si
• SMILES: [Fe]12([N](=C(c3[n]1c(C(=[N]2c1c(cccc1C(C)C)C(C)C)C)ccc3)C)c1c(cccc1C(C)C)C(C)C)[N]#N=C[Si](C)(C)C
• Title of publication: Iron Diazoalkane Chemistry: N-N Bond Hydrogenation and Intramolecular C-H Activation
• Authors of publication: Suzanne C. Bart; Amanda C. Bowman; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 7212 - 7213
• a: 18.3507 ± 0.0011 Å
• b: 11.3702 ± 0.0007 Å
• c: 18.7766 ± 0.0012 Å
• α: 90°
• β: 111.727 ± 0.002°
• γ: 90°
• Cell volume: 3639.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No