Information card for entry 7031965

Structure parameters

• Formula: C40 H46 Al2 Ca N6
• Calculated formula: C40 H46 Al2 Ca N6
• SMILES: [Ca]1234([n]5c(C)cccc5[Al](CC)(c5[n]1c(ccc5)C)c1[n]3c(ccc1)C)[n]1c(C)cccc1[Al](CC)(c1[n]4c(ccc1)C)c1[n]2c(ccc1)C
• Title of publication: Synthesis and structures of tris(2-pyridyl)aluminate sandwich compounds [{RAl(2-py')2}2M] (py' = 2-pyridyl, M = Ca, Mn, Fe).
• Authors of publication: García-Rodríguez, Raúl; Bullock, Thomas H.; McPartlin, Mary; Wright, Dominic S.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 37
• Pages of publication: 14045 - 14053
• a: 11.7465 ± 0.0006 Å
• b: 19.5696 ± 0.0009 Å
• c: 16.2852 ± 0.0008 Å
• α: 90°
• β: 96.215 ± 0.002°
• γ: 90°
• Cell volume: 3721.5 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No