Information card for entry 7115028

Structure parameters

• Formula: C62 H94 Mg Mn2 O8
• Calculated formula: C62 H94 Mg Mn2 O8
• SMILES: C12C=CC=[CH]2[Mn]231(C1[CH]2=CC=C1)C1[CH]3=CC=C1.[O]1(CCCC1)[Mg]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1.C1CCCO1.[CH]12=CC=CC1[Mn]123(C2[CH]1=CC=C2)C1[CH]3=CC=C1.C1CCCO1
• Title of publication: The first observation of the [Cp3Mn]‒ anion; structures of hexagonal [(η2-Cp)3MnK·1.5thf] and ion-separated [(η2-Cp)3Mn]2[Mg(thf)6]·2thf
• Authors of publication: Bond, Andrew D.; Layfield, Richard A.; MacAllister, Judith A.; Rawson, Jeremy M.; Wright, Dominic S.; McPartlin, Mary
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 19
• Pages of publication: 1956
• a: 25.0027 ± 0.0009 Å
• b: 10.7118 ± 0.0006 Å
• c: 24.0194 ± 0.001 Å
• α: 90°
• β: 112.56 ± 0.002°
• γ: 90°
• Cell volume: 5940.7 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• 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: 0.1046
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No