Information card for entry 4327091

Structure parameters

• Formula: C41 H56 B Cl4 I N6 S3 Zn
• Calculated formula: C39 H52 B I N6 S3 Zn
• SMILES: I[Zn]12[S]=C3N(C45CC6CC(C4)CC(C6)C5)C=CN3[BH](N3C(=[S]1)N(C=C3)C13CC4CC(C1)CC(C4)C3)N1C(=[S]2)N(C=C1)C12CC3CC(C1)CC(C3)C2
• 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: 15.178 ± 0.0006 Å
• b: 15.178 ± 0.0006 Å
• c: 69.1 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 13786 ± 1 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 8
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No