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Information card for entry 2228617
Preview
| Coordinates | 2228617.cif |
|---|---|
| Structure factors | 2228617.hkl |
| Original IUCr paper | HTML |
| Chemical name | Diaquabis[4-(dimethylamino)benzoato-κ<i>O</i>]bis(nicotinamide-κ<i>N</i>^1^)\ zinc(II) dihydrate |
|---|---|
| Formula | C30 H40 N6 O10 Zn |
| Calculated formula | C30 H40 N6 O10 Zn |
| SMILES | O.c1c[n]([Zn]([n]2cc(ccc2)C(=O)N)(OC(=O)c2ccc(cc2)N(C)C)(OC(=O)c2ccc(cc2)N(C)C)([OH2])[OH2])cc(c1)C(=O)N.O |
| Title of publication | Diaquabis[4-(dimethylamino)benzoato-κ<i>O</i>]bis(nicotinamide-κ<i>N</i>^1^)zinc(II) dihydrate |
| Authors of publication | Hökelek, Tuncer; Sağlam, Ertuğrul Gazi; Tercan, Barış; Aybirdi, Özgür; Necefoğlu, Hacali |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | m1636 - m1637 |
| a | 8.181 ± 0.0002 Å |
| b | 9.9877 ± 0.0002 Å |
| c | 10.1982 ± 0.0003 Å |
| α | 76.141 ± 0.002° |
| β | 88.894 ± 0.003° |
| γ | 78.2 ± 0.002° |
| Cell volume | 791.55 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0282 |
| Residual factor for significantly intense reflections | 0.0258 |
| Weighted residual factors for significantly intense reflections | 0.0668 |
| Weighted residual factors for all reflections included in the refinement | 0.068 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
2228617.cif 2228617.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. |
2228617.cif 2228617.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228617.cif 2228617.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. | 2228617.cif 2228617.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228617.cif 2228617.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228617.cif 2228617.hkl |
| 5805 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228612, 2228613, 2228614, 2228615, 2228616, 2228617, 2228618, 2228619, 2228620, 2228621 via cif-deposit CGI script. |
2228617.cif |
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Users of the data should acknowledge the original authors of the
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