Information card for entry 1505474

Structure parameters

• Formula: C144 H190 Li N39 Na2 O48 P6 Zn6
• Calculated formula: C144 H93 Li N39 Na2 O48 P6 Zn6
• SMILES: [Zn]12345[O]6[Zn]789(OP(=O)(O1)OP(=[O][Li]1([O]%10P%11%12=[O][Zn]%13%14%15%16[O]%17[Zn]%18%19(OP(=O)(O%15)[O]%11[Na]%10([OH]C)([OH2])([N]#CC)(O1)[OH2])(O%12)[n]1c(NC(=O)C)cccc1C[N]%18(Cc1[n]%19c(NC(=O)C)ccc1)Cc1c%17c(ccc1)C[N]%13(Cc1[n]%16c(NC(=O)C)ccc1)Cc1[n]%14c(NC(=O)C)ccc1)([OH]C)([OH2])[OH2])(O2)O7)[n]1c(NC(=O)C)cccc1C[N]9(Cc1[n]8c(NC(=O)C)ccc1)Cc1c6c(ccc1)C[N]5(Cc1[n]3c(NC(=O)C)ccc1)Cc1[n]4c(NC(=O)C)ccc1.[Zn]12345[O]6[Zn]789(OP%10(=[O][Na]([O]%10P(=O)(O1)O7)([OH]C)([OH]C)([OH]C)[N]#CC)O2)[n]1c(NC(=O)C)cccc1C[N]9(Cc1[n]8c(NC(=O)C)ccc1)Cc1c6c(ccc1)C[N]5(Cc1[n]3c(NC(=O)C)ccc1)Cc1[n]4c(NC(=O)C)ccc1.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.N#CC.OC.O
• Title of publication: High-affinity pyrophosphate receptor by a synergistic effect between metal coordination and hydrogen bonding in water.
• Authors of publication: Lee, Jae Han; Park, Jaejoon; Lah, Myoung Soo; Chin, Jik; Hong, Jong-In
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 19
• Pages of publication: 3729 - 3731
• a: 15.0131 ± 0.0014 Å
• b: 24.929 ± 0.002 Å
• c: 27.333 ± 0.003 Å
• α: 112.829 ± 0.002°
• β: 99.283 ± 0.002°
• γ: 104.036 ± 0.002°
• Cell volume: 8765.8 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1318
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.25
• Weighted residual factors for all reflections included in the refinement: 0.286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No