Information card for entry 4080764

Structure parameters

• Formula: C45 H42 Fe N2 O2
• Calculated formula: C45 H42 Fe N2 O2
• SMILES: [Fe](c1c(Oc2c(cccc2C)C)n([n+](c2ccccc2)c1Oc1c(cccc1C)C)c1ccccc1)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Three-Coordinate, Cyclic Bent Allene Iron Complexes
• Authors of publication: Pranckevicius, Conor; Stephan, Douglas W.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2693
• a: 20.1797 ± 0.0011 Å
• b: 17.4954 ± 0.001 Å
• c: 20.3989 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7201.9 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No