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Information card for entry 4103803
Preview
| Coordinates | 4103803.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | calcium 5-azidotetrazolate pentahydrate |
|---|---|
| Chemical name | calcium 5-azidotetrazolate pentahydrate |
| Formula | C6 H32 Ca3 N42 O16 |
| Calculated formula | C6 H32 Ca3 N42 O16 |
| SMILES | c1(N=N#N)n(nnn1)[Ca]1([OH2])([OH2])([OH2])([OH2])[OH2][Ca]([OH2]1)(n1nnnc1N=N#N)([OH2])([OH2])([OH2])[OH2].c1([n-]nnn1)N=N#N.c1([n-]nnn1)N=N#N.[Ca]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].c1([n-]nnn1)N=N#N.c1([n-]nnn1)N=N#N |
| Title of publication | The CN~7~^-^ anion |
| Authors of publication | Klapötke, Thomas M.; Stierstorfer, Jörg |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2009 |
| Journal volume | 131 |
| Journal issue | 3 |
| Pages of publication | 1122 - 1134 |
| a | 24.448 ± 0.005 Å |
| b | 6.616 ± 0.005 Å |
| c | 28.057 ± 0.005 Å |
| α | 90° |
| β | 109.246 ± 0.005° |
| γ | 90° |
| Cell volume | 4285 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 200 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1036 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0763 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.96 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 210875 (current) | 2018-09-12 | cif/4/ Updating bibliography in entries 4103803-4103811, 4121907. Marking entry 4121907 as a duplicate of entry 4103807. |
4103803.cif |
| 178784 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/38. |
4103803.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103803.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103803.cif |
| 28278 | 2011-10-24 | ../uploads/cif-deposit/cod/cif Adding structures of 4103803 via cif-deposit CGI script. |
4103803.cif |
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