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Information card for entry 2206538
Preview
| Coordinates | 2206538.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Cr2-dibenzoylmethane |
|---|---|
| Chemical name | Di-μ-methoxo-κ^4^O:O-bis[bis(1,3-diphenylpropane-1,3-dionato- κ^2^O,O')chromium(III)] |
| Formula | C62 H50 Cr2 O10 |
| Calculated formula | C62 H50 Cr2 O10 |
| SMILES | C1(=CC(=[O][Cr]23(O1)([O]=C(C=C(O2)c1ccccc1)c1ccccc1)[O](C)[Cr]12(OC(=CC(=[O]1)c1ccccc1)c1ccccc1)(OC(=CC(=[O]2)c1ccccc1)c1ccccc1)[O]3C)c1ccccc1)c1ccccc1 |
| Title of publication | Di-μ-methoxo-κ^4^<i>O</i>:<i>O</i>-bis[bis(1,3-diphenylpropane-1,3-dionato- κ^2^<i>O</i>,<i>O</i>')chromium(III)] |
| Authors of publication | Abbati, Gian Luca |
| Journal of publication | Acta Crystallographica, Section E |
| Year of publication | 2005 |
| Journal volume | 61 |
| Journal issue | 8 |
| Pages of publication | o1655 - o1657 |
| a | 9.618 ± 0.002 Å |
| b | 10.905 ± 0.002 Å |
| c | 13.03 ± 0.002 Å |
| α | 79.16 ± 0.02° |
| β | 87.389 ± 0.01° |
| γ | 81.635 ± 0.01° |
| Cell volume | 1327.7 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1962 |
| Residual factor for significantly intense reflections | 0.0553 |
| Weighted residual factors for significantly intense reflections | 0.1364 |
| Weighted residual factors for all reflections included in the refinement | 0.1927 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.943 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277834 (current) | 2022-09-14 | cif/ Added space group information derived from the space group operation list using the 'cif_filter' program. |
2206538.cif |
| 176774 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20. |
2206538.cif |
| 131191 | 2015-02-05 | cod/ (robertas@burundukas) |
2206538.cif |
| 91933 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs. |
2206538.cif |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2206538.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
2206538.cif |
| 326 | 2008-04-03 | Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site. |
2206538.cif |
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Users of the data should acknowledge the original authors of the
structural data.