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Information card for entry 2235904
Preview
| Coordinates | 2235904.cif |
|---|---|
| Structure factors | 2235904.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[2,6-bis(1-methyl-1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)pyridine- κ<i>N</i>]zinc dipicrate methanol disolvate |
|---|---|
| Formula | C56 H46 N16 O16 Zn |
| Calculated formula | C56 H46 N16 O16 Zn |
| SMILES | [Zn]1234([n]5c6ccccc6n(c5c5[n]2c(ccc5)c2[n]1c1c(n2C)cccc1)C)[n]1c2ccccc2n(c1c1[n]4c(ccc1)c1[n]3c2c(n1C)cccc2)C.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.OC.OC |
| Title of publication | Bis[2,6-bis(1-methyl-1<i>H</i>-benzimidazol-2-yl-κ<i>N</i>^3^)pyridine-κ<i>N</i>]zinc dipicrate methanol disolvate |
| Authors of publication | Fan, Xuyang; Yuan, Jingkun; Bai, Ying; Kong, Jin; Wu, Huilu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | m1072 |
| a | 13.2007 ± 0.0003 Å |
| b | 13.8024 ± 0.0003 Å |
| c | 16.2009 ± 0.0003 Å |
| α | 80.811 ± 0.001° |
| β | 71.012 ± 0.001° |
| γ | 88.538 ± 0.001° |
| Cell volume | 2754.28 ± 0.1 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0448 |
| Residual factor for significantly intense reflections | 0.0392 |
| Weighted residual factors for significantly intense reflections | 0.1044 |
| Weighted residual factors for all reflections included in the refinement | 0.1106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181281 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/59. |
2235904.cif 2235904.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2235904.cif 2235904.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235904.cif 2235904.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2235904.cif 2235904.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235904.cif 2235904.hkl |
| 65985 | 2012-09-06 | cif/ Adding structures of 2235904 via cif-deposit CGI script. |
2235904.cif |
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Users of the data should acknowledge the original authors of the
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