Information card for entry 7032113

Structure parameters

• Formula: C78 H92 O19 Sr
• Calculated formula: C78 H90 O18 Sr
• SMILES: O=C(C[O]1c2c3cc(cc2Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)Cc2c(c(cc(c2)C(C)(C)C)C3)[O]2CC(O)=[O]3)[O]4CC(O)=[O]5)[O]6CC(=O)O7)[O]8CC(O)=[O]9)[O]%10CC(O)=[O]%11)C(C)(C)C)O[Sr]123456789%10%11
• Title of publication: p-tert-Butylcalix[6]arene hexacarboxylic acid as host for Pb(ii), Sr(ii) and Ba(ii).
• Authors of publication: Adhikari, Birendra Babu; Zhao, Xiang; Derakhshan, Shahab; Schramm, Michael P.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 41
• Pages of publication: 15560 - 15565
• a: 28.3335 ± 0.0002 Å
• b: 28.3335 ± 0.0002 Å
• c: 28.3335 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 22745.8 ± 0.3 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 K
• Number of distinct elements: 4
• Space group number: 222
• Hermann-Mauguin space group symbol: P n -3 n :2
• Hall space group symbol: -P 4a 2bc 3
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No