Information card for entry 4115441

Structure parameters

• Formula: C28 H51 N11 O14 S Zn
• Calculated formula: C28 H45 N11 O14 S Zn
• SMILES: [Zn]123456[O]=C(N)C[N]74CC[N]3(CC[N]6(CC[N]5(CC7)CC(=[O]1)N)CC(=[O]2)N)CCNS(=O)(=O)c1cccc2c(N(C)C)cccc12.O=N(=O)[O-].O=N(=O)[O-].O.O.O
• Title of publication: A Double-Functionalized Cyclen with Carbamoyl and Dansyl Groups (Cyclen = 1,4,7,10-Tetraazacyclododecane): A Selective Fluorescent Probe for Y3+ and La3+
• Authors of publication: Shin Aoki; Hiroki Kawatani; Teruhiro Goto; Eiichi Kimura; Motoo Shiro
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2001
• Journal volume: 123
• Pages of publication: 1123 - 1132
• a: 35.361 ± 0.001 Å
• b: 13.7298 ± 0.0005 Å
• c: 18.5998 ± 0.0006 Å
• α: 90°
• β: 119.073 ± 0.002°
• γ: 90°
• Cell volume: 7892.4 ± 0.5 ų
• Cell temperature: 123.2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for significantly intense reflections: 0.0837
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKalpha
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No