Information card for entry 7706019

Structure parameters

• Formula: C15 H32 B9 Ir S
• Calculated formula: C15 H32 B9 Ir S
• 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: 16.9917 ± 0.0014 Å
• b: 14.5337 ± 0.0012 Å
• c: 16.3704 ± 0.0013 Å
• α: 90°
• β: 99.389 ± 0.002°
• γ: 90°
• Cell volume: 3988.5 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 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: 0.0216
• Residual factor for significantly intense reflections: 0.0166
• Weighted residual factors for significantly intense reflections: 0.0374
• Weighted residual factors for all reflections included in the refinement: 0.0399
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No