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Information card for entry 2230705
Preview
| Coordinates | 2230705.cif |
|---|---|
| Structure factors | 2230705.hkl |
| Original IUCr paper | HTML |
| Common name | 4-Methyl-2,7-dioxo-3,6-dioxa-1(1,1')-ferrocenacycloheptaphane |
|---|---|
| Chemical name | propane-1,2-diyl ferrocene-1,1'-dicarboxylate |
| Formula | C15 H14 Fe O4 |
| Calculated formula | C15 H14 Fe O4 |
| SMILES | [Fe]123456789[cH]%10[c]4([cH]3[cH]2[cH]1%10)C(=O)OC(COC(=O)[c]15[cH]6[cH]7[cH]8[cH]91)C |
| Title of publication | 4-Methyl-2,7-dioxo-3,6-dioxa-1(1,1')-ferrocenacycloheptaphane |
| Authors of publication | Leng, Xin; Yang, Bingqin; Zhang, Pengfei; Fang, Xianwen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m947 |
| a | 7.1665 ± 0.0014 Å |
| b | 20.131 ± 0.004 Å |
| c | 9.2464 ± 0.0019 Å |
| α | 90° |
| β | 103.193 ± 0.002° |
| γ | 90° |
| Cell volume | 1298.8 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0438 |
| Residual factor for significantly intense reflections | 0.0358 |
| Weighted residual factors for significantly intense reflections | 0.081 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181229 (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 2/23/07. |
2230705.cif 2230705.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. |
2230705.cif 2230705.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230705.cif 2230705.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. | 2230705.cif 2230705.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230705.cif 2230705.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230705.cif 2230705.hkl |
| 23020 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230705 via cif-deposit CGI script. |
2230705.cif |
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Users of the data should acknowledge the original authors of the
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