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Information card for entry 7113790
Preview
| Coordinates | 7113790.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [(5,3-methylphenylpyrazole)2Zn2(OCH2CH2S)]6 |
|---|---|
| Formula | C132 H132 N24 O6 S6 Zn12 |
| Calculated formula | C132 H132 N24 O6 S6 Zn12 |
| SMILES | Cc1cc(c2ccccc2)[n]2n1[Zn]13n4[n](c(cc4C)c4ccccc4)[Zn]45[n]6c(cc(C)n6[Zn]6([O]7CC[S]8[Zn]9(n%10c(C)cc(c%11ccccc%11)[n]%10[Zn]78[n]7n6c(C)cc7c6ccccc6)n6[n](c(cc6C)c6ccccc6)[Zn]67[n]8c(cc(C)n8[Zn]8([O]%10CC[S]%11[Zn]%12(n%13c(C)cc(c%14ccccc%14)[n]%13[Zn]%10%11[n]%10n8c(C)cc%10c8ccccc8)n8[n](c(cc8C)c8ccccc8)[Zn]8%10[n]%11c(cc(C)n%11[Zn]%11([O]%13CC[S]1[Zn]2%13[n]1n%11c(C)cc1c1ccccc1)[S]%10CC[O]%128)c1ccccc1)[S]7CC[O]96)c1ccccc1)[S]5CC[O]34)c1ccccc1 |
| Title of publication | Synthesis and structure of the hexameric, dodecanuclear metallamacrocycle [(5-methyl-3-phenylpyrazole)2Zn2(OCH2CH2S)]6 |
| Authors of publication | Puerta, David T.; Cohen, Seth M. |
| Journal of publication | Chemical Communications (Cambridge, United Kingdom) |
| Year of publication | 2003 |
| Journal issue | 11 |
| Pages of publication | 1278 - 1279 |
| a | 29.6563 ± 0.0018 Å |
| b | 29.6563 ± 0.0018 Å |
| c | 19.187 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 14614 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.0916 |
| Residual factor for significantly intense reflections | 0.0634 |
| Weighted residual factors for significantly intense reflections | 0.1949 |
| Weighted residual factors for all reflections included in the refinement | 0.2001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Duplicate of | 7103663 |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 209691 (current) | 2018-08-14 | cif/7/ Updating bibliography in entries 7103663, 7113790. Marking entry 7113790 as a duplicate of entry 7103663. |
7113790.cif |
| 180251 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/37. |
7113790.cif |
| 115267 | 2014-06-02 | cif/ Adding structures of 7113790 via cif-deposit CGI script. |
7113790.cif |
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