Information card for entry 4087106

Structure parameters

• Formula: C14 H32 B9 Ir S
• Calculated formula: C14 H32 B9 Ir S
• SMILES: [S]([B]1234[Ir]56789%10([C]%11%12%13([BH]%1415[BH]15%11[BH]%11%15%12[BH]%126%13[BH]6%13%15[BH]%155%11[C]2%141([BH]4%13%15[BH]37%126)C)C)[CH]1=[CH]8CC[CH]9=[CH]%10CC1)(C)C
• Title of publication: Polyhedral Rearrangements in the Complexes of Rhodium and Iridium with Isomeric Carborane Anions [7,8-Me2-X-SMe2-7,8-nido-C2B9H8]− (X = 9 and 10)
• Authors of publication: Vinogradov, Mikhail M.; Nelyubina, Yulia V.; Pavlov, Alexander A.; Novikov, Valentin V.; Shvydkiy, Nikita V.; Kudinov, Alexander R.
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 4
• Pages of publication: 791
• a: 14.7874 ± 0.0007 Å
• b: 8.9216 ± 0.0004 Å
• c: 31.0087 ± 0.0014 Å
• α: 90°
• β: 102.604 ± 0.001°
• γ: 90°
• Cell volume: 3992.3 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1077
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No