Information card for entry 4088652

Structure parameters

• Formula: C26 H46 Mn
• Calculated formula: C26 H46 Mn
• SMILES: [Mn]12(CC(=CC(=[CH2]1)C(C)(C)C)C(C)(C)C)CC(=CC(=[CH2]2)C(C)(C)C)C(C)(C)C
• Title of publication: Closing the Gap: Preparation and Characterization of the First Half-Open and Open Manganocene Complexes
• Authors of publication: Reiners, Matthias; Baabe, Dirk; Freytag, Matthias; Jones, Peter G.; Walter, Marc D.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 11
• Pages of publication: 1986
• a: 21.2311 ± 0.0013 Å
• b: 12.0793 ± 0.0006 Å
• c: 20.8194 ± 0.001 Å
• α: 90°
• β: 106.741 ± 0.006°
• γ: 90°
• Cell volume: 5113 ± 0.5 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0914
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No