Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4309233
Preview
| Coordinates | 4309233.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C9 H12 N4 Te |
|---|---|
| Calculated formula | C9 H12 N4 Te |
| SMILES | [Te]1([N](Cc2c1cccc2)(C)C)N=N#N |
| Title of publication | Kinetic and Donor Stabilization of Organotellurenyl Iodides and Azides |
| Authors of publication | Thomas M. Klapötke; Burkhard Krumm; Heinrich Nöth; Juan Carlos Gálvez-Ruiz; Kurt Polborn; Ingo Schwab; Max Suter |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2005 |
| Journal volume | 44 |
| Pages of publication | 5254 - 5265 |
| a | 9.268 ± 0.002 Å |
| b | 11.039 ± 0.0011 Å |
| c | 22.333 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2284.9 ± 0.7 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0287 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for all reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.066 |
| Goodness-of-fit parameter for all reflections | 1.11 |
| Goodness-of-fit parameter for significantly intense reflections | 1.147 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179130 (current) | 2016-03-23 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/92. |
4309233.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
4309233.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4309233.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4309233.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' ) & |
4309233.cif |
| 1526 | 2010-09-26 | cif/4/ Adding new CIFs from Inorg. Chem. 2005 deposited via Web deposition site to the COD test database (and transferede to the main COD database after renaming). |
4309233.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.