Information card for entry 1506547

Structure parameters

• Formula: C69 H67 N7 O7
• Calculated formula: C69 H67 N7 O7
• SMILES: O1CCN2CCOc3ccccc3CN(CCN(CCN(Cc3c1cccc3)Cc1c3ccccc3cc3ccccc13)CCN(Cc1c(OCC2)cccc1)c1c(N(=O)=O)cc(N(=O)=O)cc1)Cc1c2ccccc2cc2ccccc12
• Title of publication: Attachment of electron-withdrawing 2,4-dinitrobenzene groups to a cryptand-based receptor for Cu(II)/H+ specific exciplex and monomer emissions.
• Authors of publication: Bag, Bamaprasad; Bharadwaj, Parimal K.
• Journal of publication: Organic letters
• Year of publication: 2005
• Journal volume: 7
• Journal issue: 8
• Pages of publication: 1573 - 1576
• a: 12.495 ± 0.0003 Å
• b: 33.601 ± 0.0001 Å
• c: 14.107 ± 0.0002 Å
• α: 90°
• β: 110.001 ± 0.003°
• γ: 90°
• Cell volume: 5565.53 ± 0.19 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1705
• Weighted residual factors for all reflections included in the refinement: 0.1836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No