Information card for entry 4068541

Structure parameters

• Formula: C34 H58 Mn
• Calculated formula: C34 H58 Mn
• SMILES: [Mn]12345678([c]9([c]1([cH]2[c]3([cH]49)C(C)(C)C)C(C)(C)C)C(C)(C)C)[c]1([c]5([cH]6[c]7([cH]81)C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Spin Equilibria in Monomeric Manganocenes: Solid-State Magnetic and EXAFS Studies
• Authors of publication: Walter, Marc D.; Sofield, Chadwick D.; Booth, Corwin H.; Andersen, Richard A.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 7
• Pages of publication: 2005
• a: 19.3262 ± 0.0004 Å
• b: 17.6404 ± 0.0003 Å
• c: 20.3767 ± 0.0004 Å
• α: 90°
• β: 112.483 ± 0.003°
• γ: 90°
• Cell volume: 6418.9 ± 0.3 ų
• Cell temperature: 175 ± 2 K
• Ambient diffraction temperature: 175 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0978
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1266
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No