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Information card for entry 4317708
Preview
| Coordinates | 4317708.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H39 N6 S3 |
|---|---|
| Calculated formula | C27 H39 N6 S3 |
| SMILES | S(Cc1c(c(c(c(c1CC)CSc1n(cc[nH+]1)C)CC)CSc1n(cc[nH+]1)C)CC)c1n(cc[nH+]1)C |
| Title of publication | Nickel Complexes of Bidentate [S2] and [SN] Borato Ligands |
| Authors of publication | Pinghua Ge; Arnold L. Rheingold; Charles G. Riordan |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2002 |
| Journal volume | 41 |
| Pages of publication | 1383 - 1390 |
| a | 9.0299 ± 0.0002 Å |
| b | 13.4992 ± 0.0002 Å |
| c | 23.3524 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2846.57 ± 0.08 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0691 |
| Residual factor for significantly intense reflections | 0.0501 |
| Weighted residual factors for significantly intense reflections | 0.1431 |
| Weighted residual factors for all reflections included in the refinement | 0.1685 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.231 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179257 (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 4/31/77. |
4317708.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4317708.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4317708.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' ) & |
4317708.cif |
| 13986 | 2011-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4317708 via cif-deposit CGI script. |
4317708.cif |
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Users of the data should acknowledge the original authors of the
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