Information card for entry 4328434

Structure parameters

• Chemical name: 1-ethoxycarbonyl-8-iodo-1,2-dicarba-closo-dodecaborane(10)
• Formula: C5 H15 B10 I O2
• Calculated formula: C5 H15 B10 I O2
• SMILES: [C]1234([CH]567[BH]891[BH]1%102[BH]2%113[BH]345[BH]45%11[BH]%11%102[B]291([BH]168[BH]734[BH]5%1121)I)C(=O)OCC
• Title of publication: Unfairly Forgotten Member of the Iodocarborane Family: Synthesis and Structural Characterization of 8-Iodo-1,2-dicarba-closo-dodecaborane, Its Precursors, and Derivatives.
• Authors of publication: Alexander V. Safronov; Yulia V. Sevryugina; Satish S. Jalisatgi; Robert D. Kennedy; Charles L. Barnes; M. Frederick Hawthorne
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 2629 - 2637
• a: 6.5718 ± 0.0005 Å
• b: 10.545 ± 0.0008 Å
• c: 11.1081 ± 0.0008 Å
• α: 67.186 ± 0.001°
• β: 88.539 ± 0.001°
• γ: 80.278 ± 0.001°
• Cell volume: 698.7 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.024
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No