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Information card for entry 2230783
Preview
| Coordinates | 2230783.cif |
|---|---|
| Structure factors | 2230783.hkl |
| Original IUCr paper | HTML |
| Common name | DippGuan-Mo(CO)3 |
|---|---|
| Chemical name | Tricarbonyl[<i>N</i>,<i>N</i>',<i>N</i>''-tris(2,6- diisopropylphenyl)guanidine]molybdenum(0) |
| Formula | C40 H53 Mo N3 O3 |
| Calculated formula | C40 H53 Mo N3 O3 |
| SMILES | [Mo]12345(C#[O])(C#[O])(C#[O])[cH]6[c]1([c]2([c]3([cH]4[cH]56)C(C)C)/N=C(\Nc1c(cccc1C(C)C)C(C)C)Nc1c(cccc1C(C)C)C(C)C)C(C)C |
| Title of publication | Tricarbonyl[<i>N</i>,<i>N</i>',<i>N</i>''-tris(2,6-diisopropylphenyl)guanidine]molybdenum(0) |
| Authors of publication | Boeré, René T.; Masuda, Jason D. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 7 |
| Pages of publication | m895 - m896 |
| a | 10.6525 ± 0.0012 Å |
| b | 11.7642 ± 0.0014 Å |
| c | 16.5482 ± 0.0019 Å |
| α | 89.128 ± 0.001° |
| β | 78.713 ± 0.001° |
| γ | 67.24 ± 0.001° |
| Cell volume | 1871.1 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0506 |
| Residual factor for significantly intense reflections | 0.0379 |
| Weighted residual factors for significantly intense reflections | 0.1091 |
| Weighted residual factors for all reflections included in the refinement | 0.1146 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181229 (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 2/23/07. |
2230783.cif 2230783.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. |
2230783.cif 2230783.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230783.cif 2230783.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. | 2230783.cif 2230783.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230783.cif 2230783.hkl |
| 23417 | 2011-08-08 | hkl/ Adding Fobs data for the recently deposited coordinates from IUCr. |
2230783.cif 2230783.hkl |
| 23101 | 2011-08-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2230783 via cif-deposit CGI script. |
2230783.cif |
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Users of the data should acknowledge the original authors of the
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