Information card for entry 7105447

Structure parameters

• Formula: C50 H59 Fe K O6
• Calculated formula: C50 H59 Fe K O6
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]1672345[C]2(=[C]7([C]6(=[C]12c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C)C)C)C.C1C[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC[O]1[K]23456
• Title of publication: A reactive iron napthalene complex provides convenient access to the Cp*Fe(-) synthon (Cp*=C(5)Me(5)).
• Authors of publication: Wolf, Robert; Schnöckelborg, Eva-Maria
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 2832 - 2834
• a: 10.0892 ± 0.0002 Å
• b: 12.3239 ± 0.0003 Å
• c: 18.1483 ± 0.0004 Å
• α: 94.894 ± 0.002°
• β: 102.909 ± 0.002°
• γ: 96.094 ± 0.002°
• Cell volume: 2173.19 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 1 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: 0.0687
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0885
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No