Information card for entry 7026483

Structure parameters

• Formula: C8 H12 Al B Cl2 N4 S2
• Calculated formula: C8 H12 Al B Cl2 N4 S2
• SMILES: [S]1[Al](Cl)(Cl)[S]=C2N([BH2]N3C=1N(C=C3)C)C=CN2C
• Title of publication: Bis(2-mercapto-1-R-imidazolyl)hydroborato complexes of aluminium, gallium, indium and thallium: compounds possessing gallium-gallium bonds and a trivalent thallium alkyl.
• Authors of publication: Yurkerwich, Kevin; Coleman, Fergal; Parkin, Gerard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 30
• Pages of publication: 6939 - 6942
• a: 8.3215 ± 0.0005 Å
• b: 13.0872 ± 0.0009 Å
• c: 13.3622 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1455.21 ± 0.17 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0227
• Residual factor for significantly intense reflections: 0.0216
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No