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Information card for entry 4070960
Preview
| Coordinates | 4070960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H92 Cr2 Si4 |
|---|---|
| Calculated formula | C52 H92 Cr2 Si4 |
| SMILES | [Cr]123456789%10[cH]%11[cH]1[c]1%122[c]2%10([Cr]%10%13%14%15%16%1781([c]1([cH]%10[cH]%13[c]87%15[c]3([cH]4[cH]5[c]6%1418)[Si](C(C)C)(C(C)C)C(C)C)[Si](C(C)C)(C(C)C)C(C)C)[c]%12([cH]%16[cH]2%17)[Si](C(C)C)(C(C)C)C(C)C)[c]9%11[Si](C(C)C)(C(C)C)C(C)C |
| Title of publication | A Dichromium(II) Bis(η8-pentalene) Double-Sandwich Complex with a Spin Equilibrium: Synthetic, Structural, Magnetic, and Theoretical Studies |
| Authors of publication | Balazs, Gabor; Cloke, F. Geoffrey N.; Gagliardi, Laura; Green, Jennifer C.; Harrison, Andrew; Hitchcock, Peter B.; Shahi, Abdul Rehaman Moughal; Summerscales, Owen T. |
| Journal of publication | Organometallics |
| Year of publication | 2008 |
| Journal volume | 27 |
| Journal issue | 9 |
| Pages of publication | 2013 |
| a | 21.713 ± 0.002 Å |
| b | 13.2479 ± 0.0013 Å |
| c | 21.2951 ± 0.0018 Å |
| α | 90° |
| β | 118.579 ± 0.004° |
| γ | 90° |
| Cell volume | 5379.2 ± 0.9 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.1317 |
| Residual factor for significantly intense reflections | 0.0817 |
| Weighted residual factors for significantly intense reflections | 0.1452 |
| Weighted residual factors for all reflections included in the refinement | 0.168 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.154 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178598 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/09. |
4070960.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4070960.cif |
| 47256 | 2012-03-23 | cif/4/ Distributing the new range 4 CIFs into their appropriate prefixed subdirectories. |
4070960.cif |
| 42908 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 4070960 via cif-deposit CGI script. |
4070960.cif |
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Users of the data should acknowledge the original authors of the
structural data.