Information card for entry 7052819

Structure parameters

• Formula: C52 H46 N2 O10
• Calculated formula: C52 H46 N2 O10
• SMILES: c1(c2cccc1Cc1c(c(ccc1)Cc1cccc(c1OCCOCCN1C(=O)c3ccccc3C1=O)Cc1c(c(ccc1)C2)O)O)OCCOCCN1C(=O)c2ccccc2C1=O
• 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: 12.5858 ± 0.0002 Å
• b: 20.2654 ± 0.0002 Å
• c: 17.1345 ± 0.0002 Å
• α: 90°
• β: 99.8495 ± 0.0005°
• γ: 90°
• Cell volume: 4305.85 ± 0.1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Sample thermal history: The material was crystallised at ambient temperature. A suitable crystal was cooled rapidly to 150K for single-crystal X-ray diffraction analysis.
• Number of distinct elements: 4
• 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: 0.0757
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.0393
• Weighted residual factors for all reflections included in the refinement: 0.0393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No