Information card for entry 7018937

Structure parameters

• Formula: C7 H22 B9 I N2 S
• Calculated formula: C7 H22 B9 I N2 S
• SMILES: I[B]1234[CH]56[CH]78[BH]9%105[BH]5%11%12[BH]169[BH]125[BH]25%11[BH]7%10%12[B]85(SC#N)[BH]312[H]4.[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: 6.9282 ± 0.0002 Å
• b: 10.5139 ± 0.0002 Å
• c: 24.18 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1761.33 ± 0.07 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• 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: 0.0317
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No