Information card for entry 7018935

Structure parameters

• Formula: C7 H15 B9 I N S
• Calculated formula: C7 H15 B9 I N S
• SMILES: I[B]1234[CH]56[CH]78[BH]9%10%11[BH]%12%13%14[BH]579[BH]16%12[BH]12%13[BH]2%10%14[BH]31([B]8%112[S]=C1NC=CC=C1)[H]4
• Title of publication: Electrophilic substitution of the nido-dicarbaborate anion 7,8-nido-C2B9H12− with sulfenyl chlorides
• Authors of publication: Frank, René; Grell, Toni; Hiller, Markus; Hey-Hawkins, Evamarie
• Journal of publication: Dalton Transactions
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 6155
• a: 7.0408 ± 0.0001 Å
• b: 15.0871 ± 0.0002 Å
• c: 14.2086 ± 0.0002 Å
• α: 90°
• β: 99.017 ± 0.002°
• γ: 90°
• Cell volume: 1490.66 ± 0.04 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0216
• Residual factor for significantly intense reflections: 0.0186
• Weighted residual factors for significantly intense reflections: 0.0454
• Weighted residual factors for all reflections included in the refinement: 0.0466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No