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Information card for entry 2020444
Preview
| Coordinates | 2020444.cif |
|---|---|
| Structure factors | 2020444.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(4-amino-5-chloro-2,6-dimethylpyrimidinium) tetrathiocyanatozinc(II)‒4-amino-5-chloro-2,6-dimethylpyrimidine‒water (1/2/2) |
|---|---|
| Formula | C28 H38 Cl4 N16 O2 S4 Zn |
| Calculated formula | C28 H38 Cl4 N16 O2 S4 Zn |
| SMILES | C(=N[Zn](N=C=S)(N=C=S)N=C=S)=S.O.c1(C)[nH+]c(c(c(n1)N)Cl)C.c1(C)nc(c(c(n1)N)Cl)C.O.c1(C)[nH+]c(c(c(n1)N)Cl)C.c1(C)nc(c(c(n1)N)Cl)C |
| Title of publication | Supramolecular hydrogen-bonding patterns in the organic‒inorganic hybrid compound bis(4-amino-5-chloro-2,6-dimethylpyrimidinium) tetrathiocyanatozinc(II)‒4-amino-5-chloro-2,6-dimethylpyrimidine‒water (1/2/2) |
| Authors of publication | Karthikeyan, Ammasai; Zeller, Matthias; Thomas Muthiah, Packianathan |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2016 |
| Journal volume | 72 |
| Journal issue | 4 |
| Pages of publication | 337 - 340 |
| a | 19.4354 ± 0.0007 Å |
| b | 16.7556 ± 0.0006 Å |
| c | 15.3266 ± 0.0006 Å |
| α | 90° |
| β | 119.483 ± 0.0011° |
| γ | 90° |
| Cell volume | 4344.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0869 |
| Residual factor for significantly intense reflections | 0.0457 |
| Weighted residual factors for significantly intense reflections | 0.0821 |
| Weighted residual factors for all reflections included in the refinement | 0.0946 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 182545 (current) | 2016-05-04 | cif/ Updating files of 2020444 Original log message: Adding full bibliography for 2020444.cif. |
2020444.cif 2020444.hkl |
| 181874 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/04 |
2020444.cif 2020444.hkl |
| 179636 | 2016-03-24 | cif/ hkl/ Adding structures of 2020444 via cif-deposit CGI script. |
2020444.cif 2020444.hkl |
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Users of the data should acknowledge the original authors of the
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