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Information card for entry 1505474
Preview
Coordinates | 1505474.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C144 H190 Li N39 Na2 O48 P6 Zn6 |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1505474.html
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