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Information card for entry 4318842
Preview
| Coordinates | 4318842.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | nBu4Clx, 3 |
|---|---|
| Formula | C44 H56 O4 |
| Calculated formula | C44 H56 O4 |
| SMILES | c12Cc3cccc(c3OCCCC)Cc3cccc(Cc4cccc(Cc(c1OCCCC)ccc2)c4OCCCC)c3OCCCC |
| 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 | 19.3059 ± 0.0007 Å |
| b | 19.3059 ± 0.0007 Å |
| c | 20.201 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7529.3 ± 0.5 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0778 |
| Weighted residual factors for all reflections included in the refinement | 0.0826 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.02 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 259535 (current) | 2020-12-04 | cif/4: Fixing Z values and formulae |
4318842.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. |
4318842.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318842.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318842.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' ) & |
4318842.cif |
| 15569 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318842 via cif-deposit CGI script. |
4318842.cif |
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