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Information card for entry 4318840
Preview
| Coordinates | 4318840.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (PPh2CH2)2_nBu4Clx, 10 |
|---|---|
| Formula | C70 H78 O4 P2 |
| Calculated formula | C70 H78 O4 P2 |
| 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 | 13.7087 ± 0.0012 Å |
| b | 14.3231 ± 0.0012 Å |
| c | 17.3779 ± 0.0015 Å |
| α | 68.897 ± 0.001° |
| β | 66.923 ± 0.001° |
| γ | 82.492 ± 0.001° |
| Cell volume | 2928.4 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0912 |
| Residual factor for significantly intense reflections | 0.0587 |
| Weighted residual factors for significantly intense reflections | 0.168 |
| Weighted residual factors for all reflections included in the refinement | 0.1861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.14 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 295943 (current) | 2024-11-15 | Corrected misspelt variants of the '_diffrn_measured_fraction_theta_max', '_diffrn_measured_fraction_theta_full' and '_diffrn_reflns_theta_full' data names in entry 4318840. |
4318840.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. |
4318840.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4318840.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4318840.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' ) & |
4318840.cif |
| 15567 | 2011-03-16 | ../uploads/cif-deposit/cod/cif Adding structures of 4318840 via cif-deposit CGI script. |
4318840.cif |
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