Information card for entry 4088480

Structure parameters

• Formula: C31 H46 Br2 Fe N2 O
• Calculated formula: C31 H46 Br2 Fe N2 O
• SMILES: Br[Fe](Br)([O]1CCCC1)=C1N(c2c(C(C)C)cccc2C(C)C)CCN1c1c(cccc1C(C)C)C(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: 15.5289 ± 0.0004 Å
• b: 18.4203 ± 0.0006 Å
• c: 22.0688 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6312.7 ± 0.3 ų
• Cell temperature: 150.02 ± 0.1 K
• Ambient diffraction temperature: 150.02 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No