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Information card for entry 7010636
Preview
| Coordinates | 7010636.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H29 Mo P2 |
|---|---|
| Calculated formula | C13 H29 Mo P2 |
| SMILES | [Mo]1234([P](C)(C)C)([P](C)(C)C)([cH]5[cH]4[cH]3[cH]2[cH]15)(C)C |
| Title of publication | A reinvestigation of compound CpMo(PMe3)2(CH3)2: alkylation by single electron transfer and radical addition? |
| Authors of publication | Grognec, Erwan Le; Poli, Rinaldo; Richard, Philippe |
| Journal of publication | Journal of the Chemical Society, Dalton Transactions |
| Year of publication | 2001 |
| Journal issue | 15 |
| Pages of publication | 2251 |
| a | 13.076 ± 0.0004 Å |
| b | 10.055 ± 0.0005 Å |
| c | 12.722 ± 0.0004 Å |
| α | 90° |
| β | 86.809 ± 0.002° |
| γ | 90° |
| Cell volume | 1670.08 ± 0.11 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0271 |
| Residual factor for significantly intense reflections | 0.0239 |
| Weighted residual factors for significantly intense reflections | 0.0563 |
| Weighted residual factors for all reflections included in the refinement | 0.0583 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
7010636.cif |
| 179810 | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/06. |
7010636.cif |
| 129439 | 2015-01-07 | cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ | codid2file \ | xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'|\\?|none)/_exptl_crystal_density_method ./i" |
7010636.cif |
| 120443 | 2014-07-15 | Adding 17924 DOIs guessed from source file names. | 7010636.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7010636.cif |
| 3896 | 2010-12-08 | cif/7/ Adding CIFs with data from Dalton-Trans-2004-2000/. |
7010636.cif |
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Users of the data should acknowledge the original authors of the
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