Information card for entry 4088474

Structure parameters

• Formula: C29 H42 Br2 Fe N2
• Calculated formula: C29 H42 Br2 Fe N2
• SMILES: Br[Fe](Br)=C1N(CCCCN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C
• 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: 9.43883 ± 0.00012 Å
• b: 24.9246 ± 0.0003 Å
• c: 12.43441 ± 0.00014 Å
• α: 90°
• β: 95.931 ± 0.0011°
• γ: 90°
• Cell volume: 2909.65 ± 0.06 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0211
• Residual factor for significantly intense reflections: 0.0204
• Weighted residual factors for significantly intense reflections: 0.0503
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No