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Information card for entry 2221201
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Coordinates | 2221201.cif |
---|---|
Structure factors | 2221201.hkl |
Original IUCr paper | HTML |
Common name | Bis(ferrocenyl)benzylamide |
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Chemical name | <i>rac</i>-<i>N</i>,<i>N</i>'-Bis(1-ferrocenylethyl)pyridine-2,6-dicarboxamide |
Formula | C31 H31 Fe2 N3 O2 |
Calculated formula | C31 H31 Fe2 N3 O2 |
SMILES | [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[c]7([cH]81)C(NC(=O)c1nc(ccc1)C(=O)NC(C)[c]12[cH]3[Fe]4567891([cH]2[cH]4[cH]35)[cH]1[cH]9[cH]8[cH]7[cH]61)C |
Title of publication | <i>rac</i>-<i>N</i>,<i>N</i>'-Bis(1-ferrocenylethyl)pyridine-2,6-dicarboxamide |
Authors of publication | Reddy, Pattubala A. N.; Nasiruzzaman, Sk. Md; Lee, Ji Eun; Kim, Tae-Jeong |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 3 |
Pages of publication | m264 |
a | 13.1787 ± 0.0008 Å |
b | 10.2961 ± 0.0006 Å |
c | 19.8474 ± 0.0012 Å |
α | 90° |
β | 103.62 ± 0.001° |
γ | 90° |
Cell volume | 2617.3 ± 0.3 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.127 |
Residual factor for significantly intense reflections | 0.098 |
Weighted residual factors for significantly intense reflections | 0.187 |
Weighted residual factors for all reflections included in the refinement | 0.199 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.2 |
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/2221201.html
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