Information card for entry 7018936

Structure parameters

• Formula: C12 H26 B9 I N2 O2 S
• Calculated formula: C12 H26 B9 I N2 O2 S
• SMILES: I[B]123[CH]45[CH]67[BH]89%10[BH]%11%12%13[BH]468[BH]15%11[BH]12%12[BH]29%13[BH2]31[B]7%102(Sc1ccc(N(=O)=O)cc1).[N+](C)(C)(C)C
• 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: 9.778 ± 0.0004 Å
• b: 12.8059 ± 0.0005 Å
• c: 17.2117 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2155.18 ± 0.14 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130.1 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No