Information card for entry 4088479

Structure parameters

• Formula: C78 H100 Br4 Fe2 N4
• Calculated formula: C78 H100 Br4 Fe2 N4
• SMILES: C1(N(CCN1c1c(C(C)C)cccc1C(C)C)c1c(cccc1C(C)C)C(C)C)=[Fe]1([Br][Fe](=C2N(CCN2c2c(C(C)C)cccc2C(C)C)c2c(C(C)C)cccc2C(C)C)(Br)[Br]1)Br.c1ccccc1.c1ccccc1.c1ccccc1.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: 10.6547 ± 0.0005 Å
• b: 12.2902 ± 0.0008 Å
• c: 16.2704 ± 0.0013 Å
• α: 70.448 ± 0.007°
• β: 88.517 ± 0.005°
• γ: 67.228 ± 0.005°
• Cell volume: 1838 ± 0.2 ų
• Cell temperature: 150.02 ± 0.14 K
• Ambient diffraction temperature: 150.02 ± 0.14 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No