Information card for entry 1575076

Structure parameters

• Formula: C88 H160 B40 O4 S20 Ti12
• Calculated formula: C88 H160 B40 O4 S20 Ti12
• Title of publication: Cluster <i>versus</i> coordination: the chemistry of cyclopentadienyl titanium and vanadium complexes with B- and C-functionalized carborane-thiols, [C₂B₁₀H_12-<i>n</i> (SH) _<i>n</i> ] (<i>n</i> = 2 or 3).
• Authors of publication: Bairagi, Subhash; Patel, Deepak Kumar; Chatterjee, Debipada; Kučeráková, Monika; Macháček, Jan; Base, Tomas; Pradeep, Thalappil; Ghosh, Sundargopal
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 14127 - 14139
• a: 13.468 ± 0.0008 Å
• b: 24.0416 ± 0.0015 Å
• c: 22.536 ± 0.0016 Å
• α: 90°
• β: 100.988 ± 0.002°
• γ: 90°
• Cell volume: 7163.2 ± 0.8 ų
• Cell temperature: 300 K
• Ambient diffraction temperature: 300 K
• Number of distinct elements: 6
• 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: 0.0698
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No