Information card for entry 1506548

Structure parameters

• Formula: C64 H66 Cl N11 O15
• Calculated formula: C64 H66 Cl N11 O15
• SMILES: Cl(=O)(=O)(=O)[O-].O1CCN2CCOc3ccccc3CN(CCN(CC[NH+](Cc3c1cccc3)Cc1c3ccccc3cc3ccccc13)CCN(Cc1c(OCC2)cccc1)c1c(N(=O)=O)cc(N(=O)=O)cc1)c1c(N(=O)=O)cc(N(=O)=O)cc1.N#CC.N#CC
• 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: 13.143 ± 0.005 Å
• b: 13.52 ± 0.005 Å
• c: 18.853 ± 0.005 Å
• α: 85.665 ± 0.005°
• β: 71.885 ± 0.005°
• γ: 76.671 ± 0.005°
• Cell volume: 3098.2 ± 1.8 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: 0.1073
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1865
• Weighted residual factors for all reflections included in the refinement: 0.2147
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No