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Information card for entry 2231554
Preview
| Coordinates | 2231554.cif |
|---|---|
| Structure factors | 2231554.hkl |
| Original IUCr paper | HTML |
| Chemical name | [2-((<i>R</i>)-{2-[(<i>S</i>)-1-Benzylpyrrolidin-2- ylcarbonylazanidyl]phenyl}(phenyl)methylideneamino)-4-hydroxybutanoato- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^]nickel(II) toluene disolvate |
|---|---|
| Formula | C43 H45 N3 Ni O4 |
| Calculated formula | C43 H45 N3 Ni O4 |
| SMILES | [Ni]123[N](=C(c4c(N3C(=O)[C@H]3[N]2(Cc2ccccc2)CCC3)cccc4)c2ccccc2)[C@H](CCO)C(=O)O1.c1cc(ccc1)C.c1ccccc1C |
| Title of publication | [2-((<i>R</i>)-{2-[(<i>S</i>)-1-Benzylpyrrolidin-2-ylcarbonylazanidyl]phenyl}(phenyl)methylideneamino)-4-hydroxybutanoato-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^]nickel(II) toluene disolvate |
| Authors of publication | Padělková, Zdeňka; Popkov, Alexander; Nádvorník, Milan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | m1258 - m1259 |
| a | 11.266 ± 0.0014 Å |
| b | 12.857 ± 0.0009 Å |
| c | 24.527 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3552.7 ± 0.7 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.07 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1283 |
| Weighted residual factors for all reflections included in the refinement | 0.1421 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181237 (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 2/23/15. |
2231554.cif 2231554.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. |
2231554.cif 2231554.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231554.cif 2231554.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. | 2231554.cif 2231554.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231554.cif 2231554.hkl |
| 27683 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231554 via cif-deposit CGI script. |
2231554.cif |
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Users of the data should acknowledge the original authors of the
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