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Information card for entry 2233200
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| Coordinates | 2233200.cif |
|---|---|
| Structure factors | 2233200.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl 3-ferrocenyl-1-(pyridin-2-ylmethyl)-1<i>H</i>-pyrazole-5-carboxylate |
|---|---|
| Formula | C22 H21 Fe N3 O2 |
| Calculated formula | C22 H21 Fe N3 O2 |
| Title of publication | Ethyl 3-ferrocenyl-1-(pyridin-2-ylmethyl)-1<i>H</i>-pyrazole-5-carboxylate |
| Authors of publication | Guzei, Ilia A.; Spencer, Lara C.; Munyaneza, Apollinaire; Darkwa, James |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | m35 - m36 |
| a | 10.3913 ± 0.0002 Å |
| b | 10.6343 ± 0.0002 Å |
| c | 10.7371 ± 0.0002 Å |
| α | 86.6909 ± 0.0008° |
| β | 65.5907 ± 0.0007° |
| γ | 63.8778 ± 0.0007° |
| Cell volume | 958.82 ± 0.03 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0262 |
| Residual factor for significantly intense reflections | 0.025 |
| Weighted residual factors for significantly intense reflections | 0.0669 |
| Weighted residual factors for all reflections included in the refinement | 0.0679 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.047 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181254 (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 2/23/32. |
2233200.cif 2233200.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. |
2233200.cif 2233200.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233200.cif 2233200.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. | 2233200.cif 2233200.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233200.cif 2233200.hkl |
| 32259 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233200 via cif-deposit CGI script. |
2233200.cif |
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Users of the data should acknowledge the original authors of the
structural data.