Information card for entry 1543015

Structure parameters

• Formula: C67 H86 Cl2 N4 O6
• Calculated formula: C67 H86 Cl2 N4 O6
• SMILES: ClCCl.O(c1c2cc3NCCN4CCNc5cc(Cc6cc(cc(Cc1c3)c6OC)C(C)(C)C)c(OC)c(c5)Cc1cc(cc(c1OC)Cc1cc(NCC4)cc(c1OC)Cc1cc(cc(c1OC)C2)C(C)(C)C)C(C)(C)C)C
• 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: 10.6524 ± 0.001 Å
• b: 11.9315 ± 0.0013 Å
• c: 23.654 ± 0.003 Å
• α: 96.938 ± 0.002°
• β: 95.935 ± 0.002°
• γ: 92.1575 ± 0.0019°
• Cell volume: 2964.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No