Information card for entry 4088475

Structure parameters

• Formula: C35 H48 Cl2 Fe N2
• Calculated formula: C35 H48 Cl2 Fe N2
• SMILES: [Fe](Cl)(Cl)=C1N(CCCCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1
• 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: 17.3888 ± 0.0011 Å
• b: 9.6923 ± 0.0004 Å
• c: 21.2098 ± 0.0012 Å
• α: 90°
• β: 112.052 ± 0.007°
• γ: 90°
• Cell volume: 3313.1 ± 0.4 ų
• Cell temperature: 150.02 ± 0.11 K
• Ambient diffraction temperature: 150.02 ± 0.11 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: 0.0795
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1143
• 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