Information card for entry 7111259

Structure parameters

• Formula: C38 H80 Cl4 N8 O30
• Calculated formula: C38 H60 Cl4 N8 O30
• SMILES: N12CC[NH2+]Cc3cccc(c3)C[NH2+]CCN(CC[NH2+]Cc3cccc(C[NH2+]CC1)c3)CC[NH2+]Cc1cccc(C[NH2+]CC2)c1.O=C([O-])C(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O.O.O.O.O.O.O.O.O
• Title of publication: Dual-mode recognition of oxalate by protonated azacryptate hosts; conformational response of the guest maximizes π-stacking interactions
• Authors of publication: Nelson, Jane; Nieuwenhuyzen, Mark; Pál, Ibolya; Town, Raewyn M.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 19
• Pages of publication: 2266 - 2267
• a: 11.402 ± 0.004 Å
• b: 13.136 ± 0.006 Å
• c: 20.757 ± 0.007 Å
• α: 77.44 ± 0.008°
• β: 77.54 ± 0.011°
• γ: 69.446 ± 0.008°
• Cell volume: 2808.1 ± 1.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1544
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.2607
• Weighted residual factors for all reflections included in the refinement: 0.3097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No