Information card for entry 1504164

Structure parameters

• Formula: C45 H40 N4 O5.5
• Calculated formula: C45 H40 N4 O5.5
• SMILES: c12cc(ccc1C1(c3ccc(cc3O2)N(CC)CC)c2ccccc2C(=O)N1/N=C/c1cc2ccc3c4c2c(c1O)ccc4ccc3)N(CC)CC.O.O.O
• Title of publication: Cu2±selective ratiometric and "off-on" sensor based on the rhodamine derivative bearing pyrene group.
• Authors of publication: Zhou, Ying; Wang, Fang; Kim, Youngmee; Kim, Sung-Jin; Yoon, Juyoung
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 19
• Pages of publication: 4442 - 4445
• a: 13.2356 ± 0.0014 Å
• b: 12.1782 ± 0.0014 Å
• c: 26.593 ± 0.003 Å
• α: 90°
• β: 102.202 ± 0.002°
• γ: 90°
• Cell volume: 4189.6 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2465
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for significantly intense reflections: 0.1958
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 0.836
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No