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Information card for entry 4316795
Preview
| Coordinates | 4316795.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Tp(iPr)MoO2(OAr-2-CON(Me)Ph) |
|---|---|
| Formula | C32 H40 B Mo N7 O4 |
| Calculated formula | C32 H40 B Mo N7 O4 |
| SMILES | c1(c(cccc1)C(=O)N(C)c1ccccc1)O[Mo]12([n]3c(ccn3[BH](n3ccc(C(C)C)[n]13)n1ccc(C(C)C)[n]21)C(C)C)(=O)=O |
| Title of publication | cis-Dioxo- and cis-(Hydroxo)oxo-Mo(V) Complexes Stabilized by Intramolecular Hydrogen-Bonding |
| Authors of publication | Victor W. L. Ng; Michelle K. Taylor; Jonathan M. White; Charles G. Young |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2010 |
| Journal volume | 49 |
| Pages of publication | 9460 - 9469 |
| a | 8.7355 ± 0.0008 Å |
| b | 11.2816 ± 0.0009 Å |
| c | 17.2653 ± 0.0012 Å |
| α | 92.468 ± 0.006° |
| β | 97.569 ± 0.007° |
| γ | 103.852 ± 0.008° |
| Cell volume | 1632.7 ± 0.2 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0524 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1294 |
| Weighted residual factors for all reflections included in the refinement | 0.1369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4316795.cif |
| 179247 | 2016-03-23 | cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/67. |
4316795.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4316795.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4316795.cif |
| 17004 | 2011-03-31 | cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif | sort | xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} | > cif_filter --add-cif-header {} | > sponge {} ) 2>&1 | grep NOTE; then svn revert {}; > fi' ) & |
4316795.cif |
| 10301 | 2011-02-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4316795 via cif-deposit CGI script. |
4316795.cif |
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Users of the data should acknowledge the original authors of the
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