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Information card for entry 7228489
Preview
| Coordinates | 7228489.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | nitranilic acid |
|---|---|
| Formula | C3 H7 N O7 |
| Calculated formula | C3 H7 N O7 |
| Title of publication | Experimental evidence of 3-centre, 2-electron covalent bond character of the central O-H-O fragment on the Zundel cation in crystals of Zundel nitranilate tetrahydrate |
| Authors of publication | Molcanov, Kresimir; Jelsch, Christian; Wenger, Emmanuel; Stare, Jernej; Madsen, Anders Østergaard; Kojic-Prodic, Biserka |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 3.5787 ± 0.0003 Å |
| b | 19.2352 ± 0.0001 Å |
| c | 9.1906 ± 0.0008 Å |
| α | 90° |
| β | 93.645 ± 0.002° |
| γ | 90° |
| Cell volume | 631.37 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0301 |
| Weighted residual factors for significantly intense reflections | 0.0274 |
| Weighted residual factors for all reflections included in the refinement | 0.0295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.907 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 197871 (current) | 2017-06-16 | cif/ Adding structures of 7228489 via cif-deposit CGI script. |
7228489.cif |
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