Information card for entry 7033987

Structure parameters

• Formula: C115 H179 Mg4 N5 O16
• Calculated formula: C115 H179 Mg4 N5 O16
• SMILES: [Mg]1234[O]=C5[O]6[Mg]78([O]=C9[O]%10[Mg]%11%12(Oc%13c(cc(cc%13C[N]%12(Cc%12c(O%11)c(cc(c%12)C(C)(C)C)C(C)(C)C)[C@H]9C)C(C)(C)C)C(C)(C)C)[O]=C([O]3[Mg]6%10([OH2])([OH2])[OH2])[C@@H]([N]4(Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C)C)Oc1c(cc(cc1C[N]8(Cc1c(O7)c(cc(c1)C(C)(C)C)C(C)(C)C)[C@H]5C)C(C)(C)C)C(C)(C)C.[NH+](CC)(CC)CC.O[C@H](C)c1ccccc1.N#CC
• Title of publication: Bulky metallocavitands with a chiral cavity constructed by aluminum and magnesium atrane-likes: enantioselective recognition and separation of racemic alcohols.
• Authors of publication: Li, Yingguo; Yu, Dawei; Dai, Zhongran; Zhang, Jinjin; Shao, Yongliang; Tang, Ning; Wu, Jincai
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 12
• Pages of publication: 5692 - 5702
• a: 15.9337 ± 0.0007 Å
• b: 26.4951 ± 0.001 Å
• c: 16.9088 ± 0.0005 Å
• α: 90°
• β: 99.435 ± 0.004°
• γ: 90°
• Cell volume: 7041.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2384
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No