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Information card for entry 2008502
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Coordinates | 2008502.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | (S,S)-Ferrocenyl[methyl(1-phenyl-ethyl)amino]acetonitrile |
---|---|
Formula | C21 H22 Fe N2 |
Calculated formula | C21 H22 Fe N2 |
SMILES | [Fe]([cH]12)([cH]13)([cH]21)([cH]12)([cH]23)([cH]12)([cH]13)([cH]21)([cH]12)[cH]23[C@@H](N(C)[C@@H](C)c1ccccc1)C#N |
Title of publication | (<i>S</i>,<i>S</i>)-Ferrocenyl[methyl(1-phenylethyl)amino]acetonitrile |
Authors of publication | Howell, James A. S.; Humphries, Kristina; McArdle, Patrick; Cunningham, Desmond; Walsh, Martin; Daly, Pearl |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 1999 |
Journal volume | 55 |
Journal issue | 5 |
Pages of publication | IUC9900050 |
a | 6.001 ± 0.003 Å |
b | 12.107 ± 0.004 Å |
c | 22.995 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1670.7 ± 1.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.032 |
Residual factor for significantly intense reflections | 0.029 |
Weighted residual factors for all reflections included in the refinement | 0.074 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
Diffraction radiation wavelength | 0.5 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2008502.html
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