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Information card for entry 2224597
Preview
Coordinates | 2224597.cif |
---|---|
Structure factors | 2224597.hkl |
Original IUCr paper | HTML |
Chemical name | Tris[2-methoxy-6-(4-methylphenyliminiomethyl)phenolato- κ^2^<i>O</i>,<i>O</i>']tris(thiocyanato-κ<i>N</i>)neodymium(III) |
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Formula | C48 H45 N6 Nd O6 S3 |
Calculated formula | C48 H45 N6 Nd O6 S3 |
SMILES | [Nd]123(N=C=S)(N=C=S)(N=C=S)([O](c4cccc(/C=[NH+]/c5ccc(C)cc5)c4O1)C)([O](c1cccc(/C=[NH+]/c4ccc(C)cc4)c1O2)C)[O](c1cccc(/C=[NH+]/c2ccc(C)cc2)c1O3)C |
Title of publication | Tris[2-methoxy-6-(4-methylphenyliminiomethyl)phenolato-κ^2^<i>O</i>,<i>O</i>']tris(thiocyanato-κ<i>N</i>)neodymium(III) |
Authors of publication | Liu, Jia-Lu; Shen, Jin-Bei; Zhao, Guo-Liang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 1 |
Pages of publication | m72 |
a | 16.6107 ± 0.0003 Å |
b | 14.2425 ± 0.0003 Å |
c | 22.1582 ± 0.0004 Å |
α | 90° |
β | 105.972 ± 0.001° |
γ | 90° |
Cell volume | 5039.77 ± 0.17 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1617 |
Residual factor for significantly intense reflections | 0.0596 |
Weighted residual factors for significantly intense reflections | 0.1367 |
Weighted residual factors for all reflections included in the refinement | 0.19 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.862 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2224597.html
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