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Information card for entry 2228657
Preview
| Coordinates | 2228657.cif |
|---|---|
| Structure factors | 2228657.hkl |
| Original IUCr paper | HTML |
| Chemical name | {2-[6-(1<i>H</i>-Benzimidazol-2-yl-κ<i>N</i>^3^)-2-pyridyl- κ<i>N</i>]benzimidazolato-κ<i>N</i>}(dicyanamido-κ<i>N</i>)(methanol- κ<i>O</i>)copper(II) |
|---|---|
| Formula | C22 H16 Cu N8 O |
| Calculated formula | C22 H16 Cu N8 O |
| SMILES | [Cu]12([OH]C)([n]3c(c4n2c2ccccc2n4)cccc3c2[n]1c1c([nH]2)cccc1)N=C=NC#N |
| Title of publication | {2-[6-(1<i>H</i>-Benzimidazol-2-yl-κ<i>N</i>^3^)-2-pyridyl-κ<i>N</i>]benzimidazolato-κ<i>N</i>}(dicyanamido-κ<i>N</i>)(methanol-κ<i>O</i>)copper(II) |
| Authors of publication | Hu, Jingchun; Zhang, Jinfang; Zhang, Weiming; Zhang, Chi |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 1 |
| Pages of publication | m61 |
| a | 6.8262 ± 0.0014 Å |
| b | 12.189 ± 0.002 Å |
| c | 12.609 ± 0.003 Å |
| α | 101.74 ± 0.03° |
| β | 99.03 ± 0.03° |
| γ | 97.12 ± 0.03° |
| Cell volume | 1001.2 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0338 |
| Residual factor for significantly intense reflections | 0.0303 |
| Weighted residual factors for significantly intense reflections | 0.0706 |
| Weighted residual factors for all reflections included in the refinement | 0.0724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181207 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228657.cif 2228657.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228657.cif 2228657.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228657.cif 2228657.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. | 2228657.cif 2228657.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228657.cif 2228657.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228657.cif 2228657.hkl |
| 9789 | 2011-02-10 | ../uploads/cif-deposit/cod/cif Adding structures of 2228657 via cif-deposit CGI script. |
2228657.cif |
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Users of the data should acknowledge the original authors of the
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