Information card for entry 4327094

Structure parameters

• Formula: C61 H58 B2 F15 In N8 S3
• Calculated formula: C57 H52 B2 F15 In N6 S3
• SMILES: [In]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: 23.402 ± 0.003 Å
• b: 12.9305 ± 0.0014 Å
• c: 20.598 ± 0.002 Å
• α: 90°
• β: 105.092 ± 0.001°
• γ: 90°
• Cell volume: 6018 ± 1.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 7
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No