Information card for entry 4319168

Structure parameters

• Formula: C88 H120 Al2 N8 Na2 O21 S4
• Calculated formula: C88 H120 Al2 N8 Na2 O21 S4
• SMILES: N1(S2(=[O][Na]3456([O]=2)[O]2CC[O]3CC[O]4CC[O]5CC[O]6CC2)N([Al]231N(S(=O)(=[O]2)N([Al]12(N(S(=[O]4)(=[O][Na]45678[O](CC[O]59)CC[O]6CC[O]8CC[O]7CC9)N1Cc1ccccc1)Cc1ccccc1)N(Cc1ccccc1)S(=O)(=[O]2)N3Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1)Cc1ccccc1.C1CCCO1.C1CCCO1.O1CCCC1
• Title of publication: Tetraaza Analogues of Lithium and Sodium Alums: Synthesis and X-ray Structures of the Single Strand Polymer [Li(THF)2{Al[SO2(NtBu)2]2}]∞ and the Contact Ion Pairs [Na(15-crown-5)][Al{SO2(NtBu)2}2] and {[Na(15-crown-5)][O2S(μ-NBn)2Al(μ-NBnSO2NBn)]}2
• Authors of publication: Pierre Blais; Justin K. Brask; Tristram Chivers; Gabriele Schatte
• Journal of publication: Inorganic Chemistry
• Year of publication: 2001
• Journal volume: 40
• Pages of publication: 384 - 388
• a: 12.7237 ± 0.0011 Å
• b: 14.0108 ± 0.0013 Å
• c: 16.205 ± 0.0014 Å
• α: 110.351 ± 0.0016°
• β: 111.538 ± 0.002°
• γ: 97.3496 ± 0.0017°
• Cell volume: 2408.8 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1482
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No