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Information card for entry 2229535
Preview
Coordinates | 2229535.cif |
---|---|
Structure factors | 2229535.hkl |
Original IUCr paper | HTML |
Chemical name | Tris{4-[(2<i>H</i>-tetrazol-5-yl)methyl]morpholinium} dodecatungstophosphate hexahydrate |
---|---|
Formula | C18 H48 N15 O49 P W12 |
Calculated formula | C18 H48 N15 O49 P W12 |
SMILES | [W]1234(O[W]567(O[W]89(O1)([O]1%10[W]%11%12(O[W]%13%14(O[W]%15%16(O%11)([O]%11%17[W]%18%19(O[W]%20(O[W]1(O%18)(O8)(O%12)=O)([O]12[W]2(O[W]%11(O[W](O2)([O]5%13=P%10%171)(O6)(O%14)=O)(O%19)(O%16)=O)(O4)(O%20)=O)(O3)=O)(O%15)=O)=O)(O7)=O)(O9)=O)=O)=O)=O.O1CC[NH+](Cc2nnn[nH]2)CC1.O1CC[NH+](Cc2nnn[nH]2)CC1.O1CC[NH+](Cc2nnn[nH]2)CC1.O.O.O.O.O.O |
Title of publication | Tris{4-[(2<i>H</i>-tetrazol-5-yl)methyl]morpholinium} dodecatungstophosphate hexahydrate |
Authors of publication | Feizyzadeh, Babak; Mirzaei, Masoud; Eshtiagh-Hosseini, Hossein; Gholizadeh, Ahmad |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2011 |
Journal volume | 67 |
Journal issue | 3 |
Pages of publication | m301 - m302 |
a | 14.616 ± 0.003 Å |
b | 15.213 ± 0.003 Å |
c | 26.735 ± 0.006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5945 ± 2 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0794 |
Residual factor for significantly intense reflections | 0.0522 |
Weighted residual factors for significantly intense reflections | 0.0938 |
Weighted residual factors for all reflections included in the refinement | 0.1041 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2229535.html
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