Information card for entry 7047951

Structure parameters

• Formula: C36 H44 B K O6
• Calculated formula: C36 H44 B K O6
• Title of publication: An organometallic half-sandwich supramolecular complex {K(18-Crown-6)(ηⁿ-C₆H₅B(C₆H₅)₃)} (n = 1-6) exhibiting a reversible breaking-symmetry phase transition and switchable dielectric behaviour.
• Authors of publication: Yuan, Guo-Jun; Shao, Dong-Sheng; Yao, Zhi-Yuan; Liu, Wen-Long; Ren, Xiao-Ming
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 47
• Pages of publication: 16835 - 16839
• a: 26.2242 ± 0.0009 Å
• b: 14.1111 ± 0.0005 Å
• c: 18.0007 ± 0.0007 Å
• α: 90°
• β: 101.268 ± 0.001°
• γ: 90°
• Cell volume: 6532.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0879
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1541
• Weighted residual factors for all reflections included in the refinement: 0.1628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No