Information card for entry 2311607

Structure parameters

• Chemical name: {Tris[3-(adamantan-1-yl)-5-isopropylpyrazol-1-yl-κ<i>N</i>^2^]hydroborato}thallium(I)
• Formula: C48 H70 B N6 Tl
• Calculated formula: C48 H70 B N6 Tl
• SMILES: [Tl]12[n]3n(c(cc3C34CC5CC(C3)CC(C4)C5)C(C)C)[BH](n3[n]1c(C14CC5CC(C1)CC(C4)C5)cc3C(C)C)n1[n]2c(C23CC4CC(C2)CC(C3)C4)cc1C(C)C
• Title of publication: {Tris[3-(adamantan-1-yl)-5-isopropylpyrazol-1-yl-κN(2)]hydroborato}thallium(I): the scorpionate with the most bulk?
• Authors of publication: Fujisawa, Kiyoshi; Takisawa, Hideyuki
• Journal of publication: Acta crystallographica. Section C, Crystal structure communications
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 9
• Pages of publication: 986 - 989
• a: 14.6558 ± 0.0017 Å
• b: 11.6017 ± 0.0013 Å
• c: 27.148 ± 0.004 Å
• α: 90°
• β: 103.662 ± 0.0014°
• γ: 90°
• Cell volume: 4485.4 ± 1 ų
• Cell temperature: 198 K
• Ambient diffraction temperature: 198 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 significantly intense reflections: 0.0289
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No