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Information card for entry 1542542
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| Coordinates | 1542542.cif |
|---|---|
| Structure factors | 1542542.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4,4'-(1,2-Diazaniumylethane-1,2-diyl)dibenzoate trihydrate |
|---|---|
| Formula | C16 H22 N2 O7 |
| Calculated formula | C16 H22 N2 O7 |
| SMILES | c1(C(=O)[O-])ccc(cc1)[C@@H]([C@H](c1ccc(cc1)C(=O)[O-])[NH3+])[NH3+].O.O.O |
| Title of publication | 4,4'-(1,2-Diazaniumylethane-1,2-diyl)dibenzoate trihydrate |
| Authors of publication | Numata, Takashi; Ikenomoto, Shun; Akitsu, Takashiro |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 2 |
| Pages of publication | x160252 |
| a | 6.778 ± 0.003 Å |
| b | 6.953 ± 0.003 Å |
| c | 9.458 ± 0.004 Å |
| α | 109.182 ± 0.006° |
| β | 93.369 ± 0.006° |
| γ | 98.437 ± 0.006° |
| Cell volume | 413.7 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0394 |
| Residual factor for significantly intense reflections | 0.0383 |
| Weighted residual factors for significantly intense reflections | 0.1009 |
| Weighted residual factors for all reflections included in the refinement | 0.1025 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181861 (current) | 2016-04-06 | hkl/ (antanas@echidna.ibt.lt) Adding IUCr specific svn headers to multiple entries in range 1. |
1542542.cif 1542542.hkl |
| 176886 | 2016-02-25 | cif/ hkl/ Adding structures of 1542542 via cif-deposit CGI script. |
1542542.cif 1542542.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.