Information card for entry 4088477

Structure parameters

• Formula: C27 H38 Br2 Fe N2 O
• Calculated formula: C27 H38 Br2 Fe N2 O
• SMILES: Br[Fe](Br)([O]1CCCC1)=C1N(CCCCN1c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• 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: 8.4392 ± 0.0004 Å
• b: 12.4618 ± 0.0005 Å
• c: 13.7286 ± 0.0006 Å
• α: 78.655 ± 0.004°
• β: 80.812 ± 0.004°
• γ: 80.569 ± 0.004°
• Cell volume: 1384.28 ± 0.11 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0692
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No