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Information card for entry 4318837
Preview
| Coordinates | 4318837.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (CO)4Mo[(PPh2OCH2)2-nBu4Clx, 14c |
|---|---|
| Formula | C76 H80 Mo O10 P2 |
| Calculated formula | C78 H82 Mo O10 P2 |
| SMILES | C(#[O])[Mo]1(C#[O])(C#[O])(C#[O])[P](c2ccccc2)(c2ccccc2)OCc2cc3Cc4cccc(Cc5cc(CO[P]1(c1ccccc1)c1ccccc1)cc(Cc1cccc(Cc(c2)c3OCCCC)c1OCCCC)c5OCCCC)c4OCCCC.c1ccccc1 |
| Title of publication | Synthesis and Characterization of Diametrically Substituted Tetra-O-n-butylcalix[4]arene Ligands and Their Chelated Complexes of Titanium, Molybdenum, and Palladium |
| Authors of publication | Daniel R. Evans; Mingsheng Huang; James C. Fettinger; Tracie L. Williams |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 5986 - 6000 |
| a | 26.166 ± 0.009 Å |
| b | 26.166 ± 0.009 Å |
| c | 17.935 ± 0.011 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 10634 ± 8 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 165 |
| Hermann-Mauguin space group symbol | P -3 c 1 |
| Hall space group symbol | -P 3 2"c |
| Residual factor for all reflections | 0.0645 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.122 |
| Weighted residual factors for all reflections included in the refinement | 0.1437 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264242 (current) | 2021-04-16 | cif/4 Fixing some Z values and formulae |
4318837.cif |
| 179268 | 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 4/31/88. |
4318837.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318837.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318837.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' ) & |
4318837.cif |
| 15564 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318837 via cif-deposit CGI script. |
4318837.cif |
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