Information card for entry 1506546

Structure parameters

• Formula: C66 H71 N9 O13
• Calculated formula: C66 H71 N9 O13
• SMILES: N12CCN(c3c(N(=O)=O)cc(cc3)N(=O)=O)Cc3c(OCCN(CCOc4c(CN(Cc5c6ccccc6cc6c5cccc6)CC1)cccc4)CCOc1c(CN(c4c(N(=O)=O)cc(cc4)N(=O)=O)CC2)cccc1)cccc3.OC(C)C.CC(C)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: 10.446 ± 0.005 Å
• b: 15.755 ± 0.005 Å
• c: 19.741 ± 0.005 Å
• α: 101.976 ± 0.005°
• β: 91.797 ± 0.005°
• γ: 98.325 ± 0.005°
• Cell volume: 3138 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.2032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No