Information card for entry 1508194

Structure parameters

• Formula: C60.25 H99 Ge O2
• Calculated formula: C60.25 H99 Ge O2
• SMILES: [Ge](O)(OC(=C)C)(c1c2C(CC(c2cc2C(CC(c12)(CC)CC)(CC)CC)(CC)CC)(CC)CC)c1c2C(CC(c2cc2C(CC(c12)(CC)CC)(CC)CC)(CC)CC)(CC)CC.CCCCC
• Title of publication: A stable germanone as the first isolated heavy ketone with a terminal oxygen atom.
• Authors of publication: Li, Liangchun; Fukawa, Tomohide; Matsuo, Tsukasa; Hashizume, Daisuke; Fueno, Hiroyuki; Tanaka, Kazuyoshi; Tamao, Kohei
• Journal of publication: Nature chemistry
• Year of publication: 2012
• Journal volume: 4
• Journal issue: 5
• Pages of publication: 361 - 365
• a: 38.9676 ± 0.0003 Å
• b: 38.9676 ± 0.0003 Å
• c: 14.2661 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 21662.7 ± 0.3 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No