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Information card for entry 4313253
Preview
| Coordinates | 4313253.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H21 Re S3 |
|---|---|
| Calculated formula | C13 H21 Re S3 |
| SMILES | [Re]12345(=S)(SCCS1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)CC |
| Title of publication | Syntheses of a Cp'ReS Derivative and More Complex Products |
| Authors of publication | S. H. Pawlicki; B. C. Noll; J. A. Kanney; M. Rakowski DuBois |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2003 |
| Journal volume | 42 |
| Pages of publication | 1556 - 1563 |
| a | 9.1831 ± 0.0008 Å |
| b | 9.6456 ± 0.0009 Å |
| c | 9.6471 ± 0.0009 Å |
| α | 77.748 ± 0.002° |
| β | 74.05 ± 0.002° |
| γ | 69.677 ± 0.002° |
| Cell volume | 763.98 ± 0.12 Å3 |
| Cell temperature | 142 ± 2 K |
| Ambient diffraction temperature | 142 ± 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0503 |
| Weighted residual factors for significantly intense reflections | 0.1323 |
| Weighted residual factors for all reflections included in the refinement | 0.1331 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179188 (current) | 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 4/31/32. |
4313253.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4313253.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4313253.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' ) & |
4313253.cif |
| 6322 | 2011-01-11 | ../uploads/cif-deposit/cod/cif Adding structures of 4313253 via cif-deposit CGI script. |
4313253.cif |
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