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Information card for entry 2228440
Preview
| Coordinates | 2228440.cif |
|---|---|
| Structure factors | 2228440.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(propane-1,2-diammonium) benzene-1,2,4,5-tetracarboxylate dihydrate |
|---|---|
| Formula | C16 H30 N4 O10 |
| Calculated formula | C16 H30 N4 O10 |
| SMILES | C(=O)(c1c(C(=O)[O-])cc(C(=O)[O-])c(C(=O)[O-])c1)[O-].CC(C[NH3+])[NH3+].O.CC(C[NH3+])[NH3+].O |
| Title of publication | Bis(propane-1,2-diammonium) benzene-1,2,4,5-tetracarboxylate dihydrate |
| Authors of publication | Pasdar, Hoda; Majdolashrafi, Maryam; Aghabozorg, Hossein; Khavasi, Hamid Reza |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3043 |
| a | 10.427 ± 0.002 Å |
| b | 7.6955 ± 0.0015 Å |
| c | 12.854 ± 0.003 Å |
| α | 90° |
| β | 101.61 ± 0.03° |
| γ | 90° |
| Cell volume | 1010.3 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0467 |
| Residual factor for significantly intense reflections | 0.0411 |
| Weighted residual factors for significantly intense reflections | 0.1085 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181205 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/84. |
2228440.cif 2228440.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228440.cif 2228440.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228440.cif 2228440.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2228440.cif 2228440.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228440.cif 2228440.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228440.cif 2228440.hkl |
| 5787 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228432, 2228433, 2228434, 2228435, 2228436, 2228437, 2228438, 2228439, 2228440, 2228441 via cif-deposit CGI script. |
2228440.cif |
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Users of the data should acknowledge the original authors of the
structural data.