Information card for entry 4327096

Structure parameters

• Formula: C40 H54 B Cl2 Ga2 I5 N6 S3
• Calculated formula: C40 H54 B Cl2 Ga2 I5 N6 S3
• SMILES: [Ga](I)(I)(I)[I-].[Ga]12(I)[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.ClCCl
• 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: 43.038 ± 0.003 Å
• b: 10.4807 ± 0.0006 Å
• c: 24.4546 ± 0.0015 Å
• α: 90°
• β: 110.43 ± 0.001°
• γ: 90°
• Cell volume: 10336.9 ± 1.1 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0883
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No