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Information card for entry 4320426
Preview
| Coordinates | 4320426.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C13 H31 N3 S |
|---|---|
| Calculated formula | C13 H31 N3 S |
| SMILES | S(NC(C)(C)C)(=NC(C)(C)C)(=NC(C)(C)C)C |
| Title of publication | Triimidosulfonic Acid and Organometallic Triimidosulfonates: S+N- versus SN Bonding |
| Authors of publication | Bernhard Walfort; Angela P. Leedham; Christopher A. Russell; Dietmar Stalke |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 5668 - 5674 |
| a | 9.142 ± 0.0018 Å |
| b | 22.367 ± 0.005 Å |
| c | 9.0406 ± 0.0018 Å |
| α | 90° |
| β | 117.08 ± 0.03° |
| γ | 90° |
| Cell volume | 1646 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0274 |
| Residual factor for significantly intense reflections | 0.026 |
| Weighted residual factors for significantly intense reflections | 0.068 |
| Weighted residual factors for all reflections included in the refinement | 0.0687 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4320426.cif |
| 179307 | 2016-03-23 | cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/04. |
4320426.cif |
| 134573 | 2015-04-01 | cod/ (robertas@burundukas) The 'cif_fix_values' script was applied on the CIF files, which had notes in the COD database's table 'validations' generated by the 'cif_validate' validator about misspelling of the enumerable values of the data item '_symmetry_cell_setting'. There was used the option '--fix-only-misspelled'. And there were used 'cif_filter' later in the pipe. Read the log for more details. There were 595 distinct CIF files which had messages from validator. The 'cif_fix_values' script generated 417 messages about corrected misspelled values of enumerators to the log file. Some messages were generated by 'cif_filter' and some changes by the 'cif_filter' were done without messaging to the log file. The 'cif_fix_value' script corrected the enumerators of all data items presented in the file for the replacement of the misspelled values. |
4320426.cif |
| 120105 | 2014-07-12 | Adding DOIs to range 4/32 structures. | 4320426.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4320426.cif |
| 17334 | 2011-04-06 | ../uploads/cif-deposit/cod/cif Adding structures of 4320426 via cif-deposit CGI script. |
4320426.cif |
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Users of the data should acknowledge the original authors of the
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