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Information card for entry 2231148
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| Coordinates | 2231148.cif |
|---|---|
| Structure factors | 2231148.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ferrocenylphosphonic acid |
|---|---|
| Formula | C10 H11 Fe O3 P |
| Calculated formula | C10 H11 Fe O3 P |
| SMILES | [Fe]12345678([c]9(P(=O)(O)O)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | Ferrocenylphosphonic acid |
| Authors of publication | Yang, Bao-Zhang; Xu, Chao; Duan, Tai-Ke; Chen, Qun; Zhang, Qian-Feng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | m1087 |
| a | 19.7329 ± 0.0009 Å |
| b | 19.7329 ± 0.0009 Å |
| c | 14.7338 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 4968.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 148 |
| Hermann-Mauguin space group symbol | R -3 :H |
| Hall space group symbol | -R 3 |
| Residual factor for all reflections | 0.055 |
| Residual factor for significantly intense reflections | 0.0395 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181233 (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 2/23/11. |
2231148.cif 2231148.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. |
2231148.cif 2231148.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231148.cif 2231148.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. | 2231148.cif 2231148.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231148.cif 2231148.hkl |
| 27056 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231148 via cif-deposit CGI script. |
2231148.cif |
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Users of the data should acknowledge the original authors of the
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