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Information card for entry 8101957
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| Coordinates | 8101957.cif |
|---|
| Chemical name | 1,3-benzene-bis(1-ferrocenyl-3-hydroxyprop-2-en-1-one) |
|---|---|
| Formula | C32 H26 Fe2 O4 |
| Calculated formula | C32 H26 Fe2 O4 |
| SMILES | [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[c]5([cH]6[cH]7[cH]81)C(=O)/C=C(\O)c1cccc(c1)/C(=C/C(=O)[c]12[cH]3[Fe]4567891([cH]1[cH]7[cH]6[cH]5[cH]41)[cH]3[cH]9[cH]28)O |
| Title of publication | Crystal structure of 1,3-benzene-bis(1-ferrocenyl-3-hydroxyprop-2- en-1-one), (C~5~H~5~)Fe(C~22~H~16~O~4~)Fe(C~5~H~5~) |
| Authors of publication | Shi, Y.-C.; Cheng, H.-J.; Zhou, R.; Lu, Y. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2006 |
| Journal volume | 221 |
| Journal issue | 2 |
| Pages of publication | 197 - 199 |
| a | 19.831 ± 0.004 Å |
| b | 9.994 ± 0.002 Å |
| c | 25.913 ± 0.005 Å |
| α | 90° |
| β | 94.38 ± 0.03° |
| γ | 90° |
| Cell volume | 5120.7 ± 1.8 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.138 |
| Residual factor for significantly intense reflections | 0.0526 |
| Weighted residual factors for significantly intense reflections | 0.1183 |
| Weighted residual factors for all reflections included in the refinement | 0.1475 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101957.cif |
| 107948 | 2014-03-25 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101957.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101957.cif |
| 12696 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101957 via cif-deposit CGI script. |
8101957.cif |
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