Information card for entry 7706017

Structure parameters

• Formula: C14 H30 B9 Ir O S
• Calculated formula: C14 H30 B9 Ir O S
• SMILES: [Ir]1234567([C]89%10%11[C]%12%13%14(COC8)[BH]849[BH]49%13[BH]%1368[B]687([S](C)C)[BH]75%10[BH]5%11%12[BH]%1067[BH]%1445[BH]9%138%10)[CH]4=[CH]1CC[CH]2=[CH]3CC4
• Title of publication: Pathway bifurcations in the cage rearrangement of metallacarboranes: experimental and computational evidence.
• Authors of publication: Vinogradov, Mikhail M.; Nesterov, Ivan D.; Nelyubina, Yulia V.; Pavlov, Alexander A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 287 - 293
• a: 7.6152 ± 0.0004 Å
• b: 15.4766 ± 0.0008 Å
• c: 16.639 ± 0.0008 Å
• α: 90°
• β: 97.326 ± 0.001°
• γ: 90°
• Cell volume: 1945.02 ± 0.17 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0352
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0554
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No