Information card for entry 2244029

Structure parameters

• Chemical name: 1,1',2,2',4,4'-Hexaisopropylmagnesocene
• Formula: C28 H46 Mg
• Calculated formula: C28 H46 Mg
• SMILES: [c]12([c]3([cH]4[c]5([cH]1[Mg]16782345[c]2([cH]1[c]6([cH]7[c]82C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C
• Title of publication: Crystal structure of 1,1',2,2',4,4'-hexaisopropylmagnesocene
• Authors of publication: Bachmann, Nico; Wirtz, Lisa; Morgenstern, Bernd; Müller, Carsten; Schäfer, André
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 3
• a: 8.7025 ± 0.0004 Å
• b: 9.0903 ± 0.0004 Å
• c: 9.2033 ± 0.0004 Å
• α: 80.829 ± 0.002°
• β: 81.151 ± 0.002°
• γ: 63.004 ± 0.001°
• Cell volume: 637.68 ± 0.05 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes