Information card for entry 1543016

Structure parameters

• Formula: C68 H89.2 F6 N4 O14.6 S2 Zn
• Calculated formula: C68 H89.204 F6 N4 O14.602 S2 Zn
• SMILES: [Zn]123([OH2])[NH]4CC[N]53CC[NH]1c1cc3c(OC)c(c1)Cc1cc(cc(c1OC)Cc1cc([NH]2CC5)cc(Cc2cc(cc(c2OC)Cc2cc4cc(c2OC)Cc2cc(cc(c2OC)C3)C(C)(C)C)C(C)(C)C)c1OC)C(C)(C)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O.O
• Title of publication: Calix[6]azacryptand Ligand with a Sterically Protected Tren-Based Coordination Site for Metal Ions.
• Authors of publication: Zahim, Sara; Wickramasinghe, Lasantha A.; Evano, Gwilherm; Jabin, Ivan; Schrock, Richard R.; Müller, Peter
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 7
• Pages of publication: 1570 - 1573
• a: 17.5923 ± 0.0012 Å
• b: 26.1314 ± 0.0017 Å
• c: 19.613 ± 0.0013 Å
• α: 90°
• β: 109.576 ± 0.0013°
• γ: 90°
• Cell volume: 8495.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No