Information card for entry 1540711

Structure parameters

• Formula: C75 H80 Cl4 N8 O7
• Calculated formula: C75 H80 Cl4 N8 O7
• SMILES: ClCCl.ClCCl.OC(COc1ccccc1/C=N/N1C(=O)c2ccccc2C21c1ccc(N(CC)CC)cc1Oc1cc(N(CC)CC)ccc21)COc1ccccc1/C=N/N1C(=O)c2ccccc2C21c1c(Oc3cc(N(CC)CC)ccc23)cc(N(CC)CC)cc1
• Title of publication: A new fluorescent rhodamine B derivative as an “off‒on” chemosensor for Cu2+with high selectivity and sensitivity
• Authors of publication: Meng, Xianfu; Xu, Yanxia; Liu, Jinliang; Sun, Lining; Shi, Liyi
• Journal of publication: Anal. Methods
• Year of publication: 2016
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 1044
• a: 11.852 ± 0.002 Å
• b: 17.309 ± 0.003 Å
• c: 18.485 ± 0.004 Å
• α: 102.763 ± 0.003°
• β: 90.722 ± 0.003°
• γ: 94.945 ± 0.003°
• Cell volume: 3682.7 ± 1.2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.1383
• Residual factor for significantly intense reflections: 0.1058
• Weighted residual factors for significantly intense reflections: 0.3019
• Weighted residual factors for all reflections included in the refinement: 0.3355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No