Information card for entry 4069250

Structure parameters

• Common name: 2(o-methylphenoxy)-p-carborane
• Chemical name: 2-(4-methylphenoxy)-1,12-dicarba-closo-dodecaborane
• Formula: C9 H18 B10 O
• Calculated formula: C9 H18 B10 O
• SMILES: [CH]1234[B]567([BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[BH]168[BH]734[CH]5%1121)Oc1ccc(cc1)C
• Title of publication: Boron−Oxygen Bond Formation by Palladium-Catalyzed Etheration of 2-Iodo-para-carborane
• Authors of publication: Kabytaev, Kuanysh Z.; Mukhin, Sergey N.; Glukhov, Ivan V.; Starikova, Zoya A.; Bregadze, Vladimir I.; Beletskaya, Irina P.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 16
• Pages of publication: 4758
• a: 7.046 ± 0.0008 Å
• b: 10.8128 ± 0.0012 Å
• c: 18.763 ± 0.002 Å
• α: 90°
• β: 94.115 ± 0.002°
• γ: 90°
• Cell volume: 1425.8 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No