Information card for entry 4105521

Structure parameters

• Formula: C72 H92 Ge2 O
• Calculated formula: C72 H92 Ge2 O
• SMILES: [Ge@]12([Ge@]3([C@H]4[C@@H]1[C@H]([C@H]4C=C3)C=C2)c1c(cccc1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C)c1c(c2c(cccc2C(C)C)C(C)C)cccc1c1c(cccc1C(C)C)C(C)C.CCOCC
• Title of publication: Unusual Electrocyclic Rearrangements with Group 14 Element Compounds: Reversible Isomerization of a π-Aromatic Digermyl Complex with Carbon-Carbon and Germanium-Germanium Multiple Bond Cleavage
• Authors of publication: Owen T. Summerscales; J. Oscar C. Jiménez-Halla; Gabriel Merino; Philip P. Power
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 180 - 183
• a: 13.0753 ± 0.0007 Å
• b: 34.0196 ± 0.0017 Å
• c: 13.3778 ± 0.0007 Å
• α: 90°
• β: 93.156 ± 0.002°
• γ: 90°
• Cell volume: 5941.6 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0309
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.1299
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 2.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No