Information card for entry 7103224

Structure parameters

• Formula: C51 H77 B2 Cl In N12 S6
• Calculated formula: C42 H68 B2 Cl In N12 S6
• SMILES: [BH]1(N2C(=[S][In]3(Cl)([S]=C4N1C=CN4C(C)(C)C)[S]=C1N([BH](N4C(=[S]3)N(C=C4)C(C)(C)C)N3C(=S)N(C=C3)C(C)(C)C)C=CN1C(C)(C)C)N(C=C2)C(C)(C)C)N1C(=S)N(C=C1)C(C)(C)C
• Title of publication: Monovalent indium in a sulfur-rich coordination environment: synthesis, structure and reactivity of tris(2-mercapto-1-tert-butylimidazolyl)hydroborato indium, [TmBut]In.
• Authors of publication: Yurkerwich, Kevin; Buccella, Daniela; Melnick, Jonathan G; Parkin, Gerard
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 28
• Pages of publication: 3305 - 3307
• a: 28.367 ± 0.003 Å
• b: 11.618 ± 0.0014 Å
• c: 19.433 ± 0.002 Å
• α: 90°
• β: 103.393 ± 0.002°
• γ: 90°
• Cell volume: 6230.5 ± 1.3 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• 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: 0.0959
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.0732
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No