Information card for entry 7007885

Structure parameters

• Formula: C8 H12 B10 I4
• Calculated formula: C8 H12 B10 I4
• SMILES: I[B]1234[BH]567[C]89%10([CH]%11%125[BH]5%13%10[BH]%10%149[BH]168[B]13%10(I)[B]35%14(I)[BH]5%12%13[BH]27%11[B]4135I)c1ccccc1
• Title of publication: A solvent-free regioselective iodination route of ortho-carboranes.
• Authors of publication: Vaca, Albert; Teixidor, Francesc; Kivekäs, Raikko; Sillanpää, Reijo; Viñas, Clara
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 41
• Pages of publication: 4884 - 4885
• a: 10.0569 ± 0.0004 Å
• b: 15.2555 ± 0.0005 Å
• c: 13.0206 ± 0.0005 Å
• α: 90°
• β: 99.686 ± 0.002°
• γ: 90°
• Cell volume: 1969.18 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.052
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0744
• Weighted residual factors for all reflections included in the refinement: 0.0793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No