Information card for entry 7012020

Structure parameters

• Formula: C2 H11 B10 I
• Calculated formula: C2 H11 B10 I
• SMILES: [B]1234([BH]567[BH]89%10[BH]%11%12%13[CH]158[CH]14%13[BH]452[BH]2%121[BH]19%11[BH]87%10[BH]364[BH]5218)I
• Title of publication: Self-assembly of carborane molecules via C‒HI hydrogen bonding: the molecular and crystal structures of 3-I-1,2-closo-C2B10H11
• Authors of publication: Gemma Barberà; Clara Viñas; Francesc Teixidor; Georgina M. Rosair; Alan J. Welch
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 19
• Pages of publication: 3647 - 3648
• a: 20.011 ± 0.003 Å
• b: 8.0039 ± 0.001 Å
• c: 6.4946 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1040.2 ± 0.3 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No