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Information card for entry 2230537
Preview
| Coordinates | 2230537.cif |
|---|---|
| Structure factors | 2230537.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis[<i>N</i>,<i>N</i>-bis(1-allyl-1<i>H</i>-benzimidazol-2- ylmethyl-κ<i>N</i>^3^)benzylamine-κ^N^]cadmium dipicrate |
|---|---|
| Formula | C70 H62 Cd N16 O14 |
| Calculated formula | C70 H62 Cd N16 O14 |
| SMILES | [Cd]1234([N](Cc5ccccc5)(Cc5n(CC=C)c6ccccc6[n]15)Cc1n(CC=C)c5ccccc5[n]21)[N](Cc1ccccc1)(Cc1[n]3c2c(n1CC=C)cccc2)Cc1[n]4c2c(n1CC=C)cccc2.[O-]c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O |
| Title of publication | Bis[<i>N</i>,<i>N</i>-bis(1-allyl-1<i>H</i>-benzimidazol-2-ylmethyl-κ<i>N</i>^3^)benzylamine-κ<i>N</i>]cadmium dipicrate |
| Authors of publication | Yuan, Jing-Kun; Bai, Ying; Kou, Fan; Jia, Fei; Wu, Hui-Lu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | m800 - m801 |
| a | 13.903 ± 0.004 Å |
| b | 14.146 ± 0.004 Å |
| c | 19.33 ± 0.005 Å |
| α | 90.595 ± 0.003° |
| β | 110.89 ± 0.003° |
| γ | 106.325 ± 0.003° |
| Cell volume | 3382.5 ± 1.6 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.0682 |
| Residual factor for significantly intense reflections | 0.0473 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1249 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.008 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181227 (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 2/23/05. |
2230537.cif 2230537.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. |
2230537.cif 2230537.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230537.cif 2230537.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. | 2230537.cif 2230537.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230537.cif 2230537.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230537.cif 2230537.hkl |
| 22531 | 2011-07-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230537 via cif-deposit CGI script. |
2230537.cif |
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