Information card for entry 4113450

Structure parameters

• Formula: C29 H43 Al N2 S2
• Calculated formula: C29 H43 Al N2 S2
• SMILES: c1(c(cccc1C(C)C)C(C)C)N1[Al](S)(S)[N](=C(C)C=C1C)c1c(cccc1C(C)C)C(C)C
• Title of publication: The First Structurally Characterized Aluminum Compound with Two SH Groups: [LAl(SH)2] (L = N(Ar)C(Me)CHC(Me)N(Ar), Ar = 2,6-i-Pr2C6H3) and the Catalytic Properties of the Sulfur P(NMe2)3 System
• Authors of publication: Vojtech Jancik; Ying Peng; Herbert W. Roesky; Jiyang Li; Dante Neculai; Ana M. Neculai; Regine Herbst-Irmer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 1452 - 1453
• a: 12.685 ± 0.002 Å
• b: 22.058 ± 0.003 Å
• c: 10.448 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2923.4 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.032
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0786
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No