Information card for entry 7033985

Structure parameters

• Formula: C120 H165 Mg4 N3 O15
• Calculated formula: C120 H165 Mg4 N3 O15
• SMILES: c12c(CN3Cc4c(O[Mg]5(O1)[O]1C(=[O][Mg]67Oc8c(cc(cc8CN(Cc8c(O6)c(cc(c8)C(C)(C)C)C(C)(C)C)[C@H](C6=[O][Mg]89Oc%10c(cc(cc%10CN(Cc%10c(O8)c(cc(c%10)C(C)(C)C)C(C)(C)C)[C@H](C(=[O]5)[O]9[Mg]1([OH]Cc1ccccc1)([O]76)([OH]Cc1ccccc1)[OH]Cc1ccccc1)C)C(C)(C)C)C(C)(C)C)C)C(C)(C)C)C(C)(C)C)[C@@H]3C)c(cc(c4)C(C)(C)C)C(C)(C)C)cc(cc2C(C)(C)C)C(C)(C)C
• 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: 21.817 ± 0.003 Å
• b: 21.817 ± 0.003 Å
• c: 16.96 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 6991.1 ± 1.8 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 150
• Hermann-Mauguin space group symbol: P 3 2 1
• Hall space group symbol: P 3 2"
• Residual factor for all reflections: 0.1618
• Residual factor for significantly intense reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.2538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No