Information card for entry 4080029

Structure parameters

• Formula: C38 H55 B Ru3
• Calculated formula: C38 H53 B Ru3
• SMILES: [Ru]123456789([Ru]%10%11%12%13%14%15%16([H]8)([Ru]8%17%18%19%201([H]9)([H]%16)([C]1%14(c9ccccc9)[BH]6%18[CH]7%131)[c]1([c]%19([c]%20([c]8([c]%171C)C)C)C)C)[c]1([c]%12([c]%11([c]%10([c]1%15C)C)C)C)C)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C
• Title of publication: Intramolecular Borylene Transfer Leading to the Formation of a μ3-BC2Ring on a Triruthenium Cluster
• Authors of publication: Kaneko, Takeshi; Suwa, Hitoshi; Takao, Toshiro; Suzuki, Hiroharu
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 3
• Pages of publication: 737
• a: 11.4185 ± 0.0004 Å
• b: 20.6949 ± 0.0008 Å
• c: 15.3392 ± 0.0006 Å
• α: 90°
• β: 101.894 ± 0.0011°
• γ: 90°
• Cell volume: 3546.9 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0448
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 0.544
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No