Information card for entry 7037318

Structure parameters

• Common name: mbth2NAlMe2
• Formula: C18 H18 Al N3 S2
• Calculated formula: C18 H18 Al N3 S2
• SMILES: [Al]1(C)(C)[N]2=C(N=C3Sc4cccc(c4N13)C)Sc1cccc(c21)C
• Title of publication: Bis-(benzothiazol-2-yl)-amines and their metal amides: a structural comparison in the solid state.
• Authors of publication: Dauer, David-R; Flügge, Melchior; Herbst-Irmer, Regine; Stalke, Dietmar
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 14
• Pages of publication: 6136 - 6148
• a: 16.013 ± 0.003 Å
• b: 16.93 ± 0.003 Å
• c: 12.855 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3485 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0307
• Residual factor for significantly intense reflections: 0.0267
• Weighted residual factors for significantly intense reflections: 0.0695
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.56086 Å
• Diffraction radiation type: AgKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No