Information card for entry 4340277

Structure parameters

• Chemical name: 4,7-diiodo-closo-1,2-dicarba-dodecaborane
• Formula: C2 H10 B10 I2
• Calculated formula: C2 H10 B10 I2
• SMILES: [CH]1234[CH]567[BH]891[B]1%102(I)[BH]2%113[BH]345[BH]45%11[BH]%11%102[BH]291[B]168(I)[BH]734[BH]5%1121
• Title of publication: Synthesis and structural characterization of symmetrical closo-4,7-I2-1,2-C2B10H10 and [(CH3)3NH][nido-2,4-I2-7,8-C2B9H10].
• Authors of publication: Ramachandran, Bhaskar M.; Knobler, Carolyn B.; Hawthorne, M. Frederick
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 1
• Pages of publication: 336 - 340
• a: 6.9199 ± 0.0019 Å
• b: 23.956 ± 0.007 Å
• c: 7.287 ± 0.002 Å
• α: 90°
• β: 94.081 ± 0.004°
• γ: 90°
• Cell volume: 1204.9 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0222
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0608
• Weighted residual factors for all reflections included in the refinement: 0.0621
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No