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Information card for entry 2236641
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| Coordinates | 2236641.cif |
|---|---|
| Structure factors | 2236641.hkl |
| Original IUCr paper | HTML |
| Common name | [Bis(3,5-dichloroalicylidene)-2,2-dimethyl-1,3-propandiamine]dioxomolybdenum(VI) |
|---|---|
| Chemical name | {4,4',6,6'-Tetrachloro-2,2'-[2,2-dimethylpropane-1,3- diylbis(nitrilomethanylylidene)]diphenolato}dioxidomolybdenum(VI) |
| Formula | C19 H16 Cl4 Mo N2 O4 |
| Calculated formula | C19 H16 Cl4 Mo N2 O4 |
| SMILES | c12c(cc(cc1C=[N]1CC(C[N]3=Cc4cc(cc(c4O[Mo]13(O2)(=O)=O)Cl)Cl)(C)C)Cl)Cl |
| Title of publication | {4,4',6,6'-Tetrachloro-2,2'-[2,2-dimethylpropane-1,3-diylbis(nitrilomethanylylidene)]diphenolato}dioxidomolybdenum(VI) |
| Authors of publication | Kargar, Hadi; Kubicki, Maciej |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 10 |
| Pages of publication | m1251 - m1252 |
| a | 12.84 ± 0.005 Å |
| b | 15.457 ± 0.005 Å |
| c | 22.173 ± 0.005 Å |
| α | 90° |
| β | 102.397 ± 0.005° |
| γ | 90° |
| Cell volume | 4298 ± 2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.028 |
| Residual factor for significantly intense reflections | 0.0274 |
| Weighted residual factors for significantly intense reflections | 0.0785 |
| Weighted residual factors for all reflections included in the refinement | 0.079 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181288 (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 2/23/66. |
2236641.cif 2236641.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. |
2236641.cif 2236641.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236641.cif 2236641.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. | 2236641.cif 2236641.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236641.cif 2236641.hkl |
| 70236 | 2012-12-21 | cif/ Adding structures of 2236641 via cif-deposit CGI script. |
2236641.cif |
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Users of the data should acknowledge the original authors of the
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