Information card for entry 4080763

Structure parameters

• Formula: C38 H36 Cl2 Fe N2 O2
• Calculated formula: C38 H36 Cl2 Fe N2 O2
• SMILES: [Fe](Cl)(Cl)c1c(Oc2c(cccc2C)C)n([n+](c2ccccc2)c1Oc1c(cccc1C)C)c1ccccc1.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: 10.7373 ± 0.0012 Å
• b: 22.229 ± 0.002 Å
• c: 16.1552 ± 0.0018 Å
• α: 90°
• β: 116.914 ± 0.007°
• γ: 90°
• Cell volume: 3438.3 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1373
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.1084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No