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Information card for entry 2231335
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| Coordinates | 2231335.cif |
|---|---|
| Structure factors | 2231335.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-<i>N</i>-(Ferrocenylmethylidene)(pyridin-3-yl)methanamine |
|---|---|
| Formula | C17 H16 Fe N2 |
| Calculated formula | C17 H16 Fe N2 |
| SMILES | [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)/C=N/Cc1cnccc1)[cH]1[cH]5[cH]6[cH]7[cH]81 |
| Title of publication | (<i>E</i>)-<i>N</i>-(Ferrocenylmethylidene)(pyridin-3-yl)methanamine |
| Authors of publication | Adams, Nadia; Gerber, Thomas; McCleland, Cedric; Betz, Richard |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1084 |
| a | 18.7988 ± 0.0017 Å |
| b | 5.9314 ± 0.0006 Å |
| c | 12.5083 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1394.7 ± 0.2 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0705 |
| Weighted residual factors for all reflections included in the refinement | 0.0731 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.942 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181235 (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 2/23/13. |
2231335.cif 2231335.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2231335.cif 2231335.hkl |
| 171761 | 2015-12-30 | cod/ (antanas@echidna.ibt.lt) Removing _chemical_name_common tags with whitespace values from multiple entries in range 2. |
2231335.cif 2231335.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231335.cif 2231335.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. | 2231335.cif 2231335.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231335.cif 2231335.hkl |
| 27252 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231335 via cif-deposit CGI script. |
2231335.cif |
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Users of the data should acknowledge the original authors of the
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