Information card for entry 4128926

Structure parameters

• Common name: cyclo[1]N2,N6-bis(6-(1H-imidazol-1-yl)pyridin-2-yl)-N2,N6-dimethylpyridine-2,6-diamine[1](1,4-dimethylenebenzene)_ 2 HCO3-_dioxane_2 H2O
• Formula: C37 H43 N9 O10
• Calculated formula: C37 H39 N9 O10
• SMILES: n12c[n+](cc1)c1nc(N(C)c3nc(N(C)c4nc(n5c[n+](cc5)Cc5ccc(cc5)C2)ccc4)ccc3)ccc1.C(=O)([O-])O.C(=O)([O-])O.C1COCCO1.O.O
• Title of publication: Excimer Disaggregation Enhanced Emission: A Fluorescence "Turn-On" Approach to Oxoanion Recognition.
• Authors of publication: Yang, Jian; Dong, Chao-Chen; Chen, Xu-Lang; Sun, Xin; Wei, Jin-Yan; Xiang, Jun-Feng; Sessler, Jonathan L.; Gong, Han-Yuan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 11
• Pages of publication: 4597 - 4612
• a: 11.481 ± 0.002 Å
• b: 22.243 ± 0.004 Å
• c: 29.998 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7661 ± 2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1396
• Residual factor for significantly intense reflections: 0.0962
• Weighted residual factors for significantly intense reflections: 0.187
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No