Information card for entry 4327098

Structure parameters

• Formula: C59 H56 B2 Cl4 F15 Ga N6 S3
• Calculated formula: C57 H52 B2 F15 Ga N6 S3
• SMILES: [Ga]12([S]=c3n([BH](n4c(=[S]1)n(cc4)C14CC5CC(C1)CC(C4)C5)n1c(=[S]2)n(cc1)C12CC4CC(C1)CC(C2)C4)ccn3C12CC3CC(C1)CC(C2)C3)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
• Title of publication: Synthesis and Structural Characterization of Tris(2-mercapto-1-adamantylimidazolyl)hydroborato Complexes: A Sterically Demanding Tripodal [S3] Donor Ligand
• Authors of publication: Kevin Yurkerwich; Michael Yurkerwich; Gerard Parkin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 12284 - 12295
• a: 12.7614 ± 0.0009 Å
• b: 22.6171 ± 0.0016 Å
• c: 20.7143 ± 0.0015 Å
• α: 90°
• β: 94.714 ± 0.001°
• γ: 90°
• Cell volume: 5958.5 ± 0.7 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 8
• 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: 0.0554
• Residual factor for significantly intense reflections: 0.0392
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No