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Information card for entry 1557048
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Coordinates | 1557048.cif |
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Original paper (by DOI) | HTML |
Formula | C14 H40 N6 O16 |
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Calculated formula | C14 N6 O16 |
SMILES | C([NH3+])C[NH2+]CC[NH3+].C(=O)([O-])C(=O)[O-].C(=O)([O-])C(=O)[O-].O.O.C(C[NH2+]CC[NH3+])[NH3+].C(=O)(C(=O)[O-])[O-].O.O |
Title of publication | Synthesis, Crystal Structure and Thermal Behaviour of the Diethylenetriammonium Oxalate-Water (1/4), (H3dien)2(ox)3.4H2O |
Authors of publication | Roman, Pascual; Guzman-Miralles, Carmen; Luque, Antonio; Beitia, Javier I. |
Journal of publication | Acta Chemica Scandinavica |
Year of publication | 1997 |
Journal volume | 51 |
Pages of publication | 13 - 18 |
a | 8.626 ± 0.003 Å |
b | 9.361 ± 0.001 Å |
c | 9.385 ± 0.001 Å |
α | 66.02 ± 0.05° |
β | 71.95 ± 0.06° |
γ | 86.7 ± 0.03° |
Cell volume | 656.3 ± 0.4 Å3 |
Ambient diffraction temperature | 293 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for significantly intense reflections | 0.072 |
Weighted residual factors for significantly intense reflections | 0.085 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.2 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71069 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
246865 (current) | 2020-01-15 | cif/ Adding structures of 1557048 via cif-deposit CGI script. |
1557048.cif |
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