Information card for entry 7101139

Structure parameters

• Formula: C26 H38 Fe N P3
• Calculated formula: C26 H38 Fe N P3
• SMILES: [Fe]12([P](C)(C)C)([P](C)(C)C)([P](C)(C)C)[n]3ccccc3C=C1c1cccc3cccc2c13
• Title of publication: Meridional Bicyclometalation with Iron: a Novel Way of Forming Dianionic [C,N,C]-Ligands
• Authors of publication: Hans-Friedrich Klein; Robert Beck; Sebnem Camadanli; Ulrich Florke
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 3
• a: 15.1229 ± 0.0017 Å
• b: 17.561 ± 0.002 Å
• c: 19.738 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5241.8 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0503
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No