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Information card for entry 2235508
Preview
| Coordinates | 2235508.cif |
|---|---|
| Structure factors | 2235508.hkl |
| Original IUCr paper | HTML |
| Chemical name | {(<i>S</i>)-2-[({2-[1-(Anthracen-9-ylmethyl)pyrrolidine-2- carboxamido]phenyl}(phenyl)methylidene)amino]acetato(2-)- κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^}nickel(II) |
|---|---|
| Formula | C35 H29 N3 Ni O3 |
| Calculated formula | C35 H29 N3 Ni O3 |
| SMILES | [Ni]123[N](=C(c4c(N3C(=O)[C@H]3[N]2(Cc2c5c(cccc5)cc5c2cccc5)CCC3)cccc4)c2ccccc2)CC(=O)O1 |
| Title of publication | {(<i>S</i>)-2-[({2-[1-(Anthracen-9-ylmethyl)pyrrolidine-2-carboxamido]phenyl}(phenyl)methylidene)amino]acetato(2{-})-κ^4^<i>N</i>,<i>N</i>',<i>N</i>'',<i>O</i>^1^}nickel(II) |
| Authors of publication | Padělková, Zdeňka; Popkov, Alexander; Nádvorník, Milan |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 7 |
| Pages of publication | m954 - m955 |
| a | 8.908 ± 0.0005 Å |
| b | 16.5249 ± 0.0012 Å |
| c | 18.6981 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2752.4 ± 0.3 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 | 0.0674 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.0755 |
| Weighted residual factors for all reflections included in the refinement | 0.0867 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.189 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181277 (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 2/23/55. |
2235508.cif 2235508.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. |
2235508.cif 2235508.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235508.cif 2235508.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. | 2235508.cif 2235508.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235508.cif 2235508.hkl |
| 63977 | 2012-08-10 | cif/ Adding structures of 2235508 via cif-deposit CGI script. |
2235508.cif |
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Users of the data should acknowledge the original authors of the
structural data.