Information card for entry 4307911

Structure parameters

• Formula: C38 H84 B10 K2 O13
• Calculated formula: C38 H84 B10 K2 O13
• SMILES: [K]12345[O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6.[K]12345[O]6CC[O]5CC[O]4CC[O]3CC[O]2CC[O]1CC6.O1CCCC1.[CH]12[B]34(C)[B]5672(C)[B]21(C)[CH]18[B]952(C)[B]257(C)[B]746(C)[BH]43[BH]31[B]274(C)[B]8953C
• Title of publication: Synthesis, Structure, Reactivity, and Thermal Isomerization of Boron-Substituted 13-Vertex Cobaltacarboranes (η5-Cp)Co(η6-R2C2B10Me8H2) (R = H, Et)
• Authors of publication: Liang Deng; Hoi-Shan Chan; Zuowei Xie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2716 - 2724
• a: 11.921 ± 0.002 Å
• b: 12.162 ± 0.002 Å
• c: 20.104 ± 0.004 Å
• α: 75.28 ± 0.03°
• β: 73.23 ± 0.03°
• γ: 81.22 ± 0.03°
• Cell volume: 2689.3 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0945
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1777
• Weighted residual factors for all reflections included in the refinement: 0.1956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No