Information card for entry 1506549

Structure parameters

• Formula: C75 H80 Cl2 N10 O16
• Calculated formula: C75 H78 Cl2 N10 O16
• SMILES: Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O1CCN2CCOc3ccccc3C[NH+](CCN(CC[NH+](Cc3c1cccc3)Cc1c3ccccc3cc3ccccc13)CCN(Cc1c(OCC2)cccc1)c1c(N(=O)=O)cc(N(=O)=O)cc1)Cc1c2ccccc2cc2ccccc12.N#CC.N#CC.N#CC.O
• 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: 20.937 ± 0.005 Å
• b: 13.542 ± 0.005 Å
• c: 24.926 ± 0.005 Å
• α: 90 ± 0.005°
• β: 92.507 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 7060 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.1125
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No