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Information card for entry 4319946
Preview
| Coordinates | 4319946.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C2 H12 N14 O |
|---|---|
| Calculated formula | C2 H12 N14 O |
| SMILES | c1(/N=N/c2[n-]nnn2)[n-]nnn1.[NH3+]N.O.[NH3+]N |
| Title of publication | [N2H5]+2[N4C-NN-CN4]2-: A New High-Nitrogen High-Energetic Material |
| Authors of publication | Anton Hammerl; Thomas M. Klapötke; Heinrich Nöth; Marcus Warchhold; Gerhard Holl; Manfred Kaiser; Uldis Ticmanis |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2001 |
| Journal volume | 40 |
| Pages of publication | 3570 - 3575 |
| a | 8.9575 ± 0.0019 Å |
| b | 3.6596 ± 0.0007 Å |
| c | 16.2 ± 0.003 Å |
| α | 90° |
| β | 96.834 ± 0.003° |
| γ | 90° |
| Cell volume | 527.28 ± 0.18 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 13 |
| Hermann-Mauguin space group symbol | P 1 2/c 1 |
| Hall space group symbol | -P 2yc |
| Residual factor for all reflections | 0.065 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1286 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301837 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
4319946.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4319946.cif |
| 179279 | 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 4/31/99. |
4319946.cif |
| 120093 | 2014-07-12 | Adding DOIs to range 4/31 structures. | 4319946.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4319946.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' ) & |
4319946.cif |
| 16751 | 2011-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4319946 via cif-deposit CGI script. |
4319946.cif |
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