Information card for entry 7052818

Structure parameters

• Formula: C46.04 H42.59 Cl2.87 N2.54 O10
• Calculated formula: C46.043 H42.586 Cl2.871 N2.543 O10
• Title of publication: Extending the family of heteroditopic calix[4]diquinone receptors for cooperative AND ion-pair recognition
• Authors of publication: McConnell, Anna J.; Serpell, Christopher J.; Beer, Paul D.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2012
• Journal volume: 36
• Journal issue: 1
• Pages of publication: 102
• a: 11.503 ± 0.0003 Å
• b: 13.4039 ± 0.0004 Å
• c: 14.5562 ± 0.0005 Å
• α: 76.3517 ± 0.0014°
• β: 82.0783 ± 0.0015°
• γ: 81.4218 ± 0.0014°
• Cell volume: 2144.24 ± 0.11 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1077
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections: 0.1747
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No