Information card for entry 7113439

Structure parameters

• Common name: 2,6-di-isopropyl-aniline hydrochloride, thf solvate
• Formula: C50 H84 Cl4 N4 O0.5
• Calculated formula: C50 H84 Cl4 N4 O0.5
• Title of publication: Hydrogen-bonded cubanes in the crystal structure of 2,6-di(Pri)aniline hydrochloride and their inorganic analogues [M2+(2,6-di(Pri)C6H5N2-)]4 (M = Sn, Pb)
• Authors of publication: Bond, Andrew D.; Doyle, Emma L.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 18
• Pages of publication: 2324 - 2325
• a: 11.5989 ± 0.0004 Å
• b: 14.6215 ± 0.0005 Å
• c: 17.357 ± 0.0006 Å
• α: 81.907 ± 0.002°
• β: 80.031 ± 0.002°
• γ: 69.019 ± 0.002°
• Cell volume: 2697.01 ± 0.17 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1359
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7104808
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No