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Information card for entry 2227144
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| Coordinates | 2227144.cif |
|---|---|
| Structure factors | 2227144.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | Bis[(3-chlorobenzyl)ammonium] 2-phenylpropanedioate dihydrate |
|---|---|
| Formula | C23 H28 Cl2 N2 O6 |
| Calculated formula | C23 H28 Cl2 N2 O6 |
| SMILES | Clc1cc(ccc1)C[NH3+].Clc1cc(ccc1)C[NH3+].O=C([O-])C(C(=O)[O-])c1ccccc1.O.O |
| Title of publication | Bis[(3-chlorobenzyl)ammonium] 2-phenylpropanedioate dihydrate |
| Authors of publication | Harrison, Jerry Joe Ebow Kingsley; Kingsford-Adaboh, Robert; Gotoh, Kazuma; Ishida, Hiroyuki |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o2168 |
| a | 17.3487 ± 0.0007 Å |
| b | 9.7903 ± 0.0005 Å |
| c | 14.3496 ± 0.0006 Å |
| α | 90° |
| β | 103.383 ± 0.0012° |
| γ | 90° |
| Cell volume | 2371.08 ± 0.18 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0366 |
| Residual factor for significantly intense reflections | 0.0304 |
| Weighted residual factors for significantly intense reflections | 0.0774 |
| Weighted residual factors for all reflections included in the refinement | 0.0803 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2227144.cif 2227144.hkl |
| 181192 | 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 2/22/71. |
2227144.cif 2227144.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2227144.cif 2227144.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227144.cif 2227144.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. | 2227144.cif 2227144.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227144.cif 2227144.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227144.cif 2227144.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227144.cif |
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Users of the data should acknowledge the original authors of the
structural data.