Information card for entry 7207308

Structure parameters

• Formula: C78 H80 Cl4 Cu4 N12 O8
• Calculated formula: C78 H80 Cl4 Cu4 N12 O8
• SMILES: c12cc(ccc1c(c1c([o+]2)cc(N(CC)CC)cc1)c1ccccc1C1=[N]2[N]3=C(O[Cu]2(Cl)Cl)c2ccccc2[O]2[Cu]3([N]#CC)(O1)[O]1c3c(C4=[N]5[Cu]21([N]#CC)OC(=[N]5[Cu](O4)(Cl)Cl)c1c(c2c4c([o+]c5c2ccc(N(CC)CC)c5)cc(cc4)N(CC)CC)cccc1)cccc3)N(CC)CC.CC#N.N#CC
• Title of publication: A Cu(ii)-based chemosensing ensemble bearing rhodamine B fluorophore for fluorescence turn-on detection of cyanide
• Authors of publication: Liu, Yunlong; Lv, Xin; Zhao, Yun; Liu, Jing; Sun, Yuan-Qiang; Wang, Pi; Guo, Wei
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2012
• Journal volume: 22
• Journal issue: 5
• Pages of publication: 1747
• a: 12.2737 ± 0.0019 Å
• b: 24.368 ± 0.004 Å
• c: 12.778 ± 0.0019 Å
• α: 90°
• β: 99.816 ± 0.002°
• γ: 90°
• Cell volume: 3765.8 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.1613
• Goodness-of-fit parameter for all reflections included in the refinement: 1.296
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No