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Information card for entry 2227801
Preview
| Coordinates | 2227801.cif |
|---|---|
| Structure factors | 2227801.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tetraimidazolium piperazinediium bis(benzene-1,3,5-tricarboxylate) dihydrate |
|---|---|
| Formula | C34 H42 N10 O14 |
| Calculated formula | C34 H42 N10 O14 |
| SMILES | c1(cc(cc(c1)C(=O)[O-])C(=O)[O-])C(=O)[O-].[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.[NH2+]1CC[NH2+]CC1.O.c1(cc(cc(c1)C(=O)[O-])C(=O)[O-])C(=O)[O-].[nH]1c[nH+]cc1.[nH]1cc[nH+]c1.O |
| Title of publication | Tetraimidazolium piperazinediium bis(benzene-1,3,5-tricarboxylate) dihydrate |
| Authors of publication | Liu, Ping-xian; Li, Zhi-an; Chen, Dao-yong |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 11 |
| Pages of publication | o2900 |
| a | 7.1548 ± 0.0004 Å |
| b | 9.9424 ± 0.0005 Å |
| c | 13.3567 ± 0.0007 Å |
| α | 96.895 ± 0.001° |
| β | 95.201 ± 0.001° |
| γ | 101.439 ± 0.002° |
| Cell volume | 918.11 ± 0.08 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 all reflections | 0.0719 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1084 |
| Weighted residual factors for all reflections included in the refinement | 0.1218 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | Mokα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181199 (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 2/22/78. |
2227801.cif 2227801.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. |
2227801.cif 2227801.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227801.cif 2227801.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. | 2227801.cif 2227801.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227801.cif 2227801.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227801.cif 2227801.hkl |
| 4838 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227801 via cif-deposit CGI script. |
2227801.cif |
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Users of the data should acknowledge the original authors of the
structural data.