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Information card for entry 8101834
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| Coordinates | 8101834.cif |
|---|---|
| External links | ChemSpider; PubChem |
| Chemical name | 1,3-bis(1-methyl-1H-tetrazol-5-ylthio)propane, |
|---|---|
| Formula | C7 H12 N8 S2 |
| Calculated formula | C7 H12 N8 S2 |
| SMILES | S(c1n(nnn1)C)CCCSc1nnnn1C |
| Title of publication | Crystal structure of 1,3-bis(1-methyl-1H-tetrazol-5-ylthio)propane, C~3~H~6~(SCN~4~CH~3~)~2~ |
| Authors of publication | Dou, Y.-L.; Zhang, G.-F.; Lei, Y.-J.; Fan, X.-Z. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2005 |
| Journal volume | 220 |
| Journal issue | 3 |
| Pages of publication | 485 - 486 |
| a | 9.1455 ± 0.0018 Å |
| b | 14.113 ± 0.003 Å |
| c | 18.998 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2452.1 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P c a b |
| Hall space group symbol | -P 2bc 2ac |
| Residual factor for all reflections | 0.0622 |
| Residual factor for significantly intense reflections | 0.0372 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1113 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8101834.cif |
| 202018 | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8101834.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8101834.cif |
| 107931 | 2014-03-24 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8101834.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8101834.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' ) & |
8101834.cif |
| 16262 | 2011-03-21 | cif/8/ Deleting unicode symbols near the numeric temperature values. |
8101834.cif |
| 12573 | 2011-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 8101834 via cif-deposit CGI script. |
8101834.cif |
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Users of the data should acknowledge the original authors of the
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