Information card for entry 7031963

Structure parameters

• Formula: C38 H42 Al2 Ca N6
• Calculated formula: C38 H42 Al2 Ca N6
• SMILES: [Ca]1234([n]5c([Al](c6[n]1cc(C)cc6)(c1[n]2cc(C)cc1)C)ccc(c5)C)[n]1c([Al](c2[n]3cc(C)cc2)(c2[n]4cc(C)cc2)C)ccc(c1)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: 10.28 ± 0.0008 Å
• b: 10.297 ± 0.001 Å
• c: 18.271 ± 0.002 Å
• α: 90°
• β: 102.983 ± 0.003°
• γ: 90°
• Cell volume: 1884.6 ± 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: 0.0774
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1242
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No