Information card for entry 4088478

Structure parameters

• Formula: C35 H42 Br2 Fe N2
• Calculated formula: C35 H42 Br2 Fe N2
• Title of publication: Three-Coordinate Iron(II) Expanded Ring N-Heterocyclic Carbene Complexes
• Authors of publication: Dunsford, Jay J.; Evans, David J.; Pugh, Thomas; Shah, Sachin N.; Chilton, Nicholas F.; Ingleson, Michael J.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 8
• Pages of publication: 1098
• a: 12.2689 ± 0.0004 Å
• b: 16.2289 ± 0.0003 Å
• c: 18.0297 ± 0.0005 Å
• α: 90°
• β: 108.813 ± 0.003°
• γ: 90°
• Cell volume: 3398.12 ± 0.17 ų
• Cell temperature: 150.03 ± 0.17 K
• Ambient diffraction temperature: 150.03 ± 0.17 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: 0.0423
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No