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Information card for entry 2232361
Preview
| Coordinates | 2232361.cif |
|---|---|
| Structure factors | 2232361.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4,4',6,6'-Tetra-<i>tert</i>-butyl-2,2'-{[2- (dimethylamino)ethyl]nitrilobis(methylene)}diphenolato)dioxidomolybdenum(VI) chloroform monosolvate |
|---|---|
| Formula | C35 H55 Cl3 Mo N2 O4 |
| Calculated formula | C35 H55 Cl3 Mo N2 O4 |
| SMILES | [Mo]123(Oc4c(cc(cc4C(C)(C)C)C(C)(C)C)C[N]2(Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)CC[N]3(C)C)(=O)=O.ClC(Cl)Cl |
| Title of publication | (4,4',6,6'-Tetra-<i>tert</i>-butyl-2,2'-{[2-(dimethylamino)ethyl]nitrilobis(methylene)}diphenolato)dioxidomolybdenum(VI) chloroform monosolvate |
| Authors of publication | Lei, Xiangyang; Chelamalla, Nagasree |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | m1510 |
| a | 24.3475 ± 0.001 Å |
| b | 13.9748 ± 0.0006 Å |
| c | 11.0267 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3751.9 ± 0.3 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0332 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0769 |
| Weighted residual factors for all reflections included in the refinement | 0.0778 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181245 (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 2/23/23. |
2232361.cif 2232361.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. |
2232361.cif 2232361.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232361.cif 2232361.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. | 2232361.cif 2232361.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232361.cif 2232361.hkl |
| 31016 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232361 via cif-deposit CGI script. |
2232361.cif |
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Users of the data should acknowledge the original authors of the
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