Information card for entry 7059145

Structure parameters

• Formula: C20 H32 B2 Ir2 S6
• Calculated formula: C20 H32 B2 Ir2 S6
• Title of publication: A combined experimental and theoretical study of bimetallic bis- and tris-homocubane analogues
• Authors of publication: Joseph, Benson; Prakash, Rini; Pathak, Kriti; Roisnel, Thierry; Kahlal, Samia; Halet, Jean-François; Ghosh, Sundargopal
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 3
• Pages of publication: 674 - 683
• a: 11.634 ± 0.0011 Å
• b: 16.2488 ± 0.0015 Å
• c: 14.2081 ± 0.0013 Å
• α: 90°
• β: 99.716 ± 0.004°
• γ: 90°
• Cell volume: 2647.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No