Information card for entry 7105446

Structure parameters

• Formula: C32 H45 Fe K O6
• Calculated formula: C32 H45 Fe K O6
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Fe]1234567[cH]2[cH]6c3c([cH]7[cH]12)cccc3)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: 11.3254 ± 0.0009 Å
• b: 19.2204 ± 0.0016 Å
• c: 14.909 ± 0.0012 Å
• α: 90°
• β: 102.042 ± 0.001°
• γ: 90°
• Cell volume: 3174 ± 0.4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No