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Information card for entry 2017711
Preview
| Coordinates | 2017711.cif |
|---|---|
| Structure factors | 2017711.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | n-butylaminium 4,5-dichlorophthalate monohydrate |
|---|---|
| Chemical name | bis(butanaminium) 4,5-dichlorobenzene-1,2-dicarboxylate monohydrate |
| Formula | C16 H28 Cl2 N2 O5 |
| Calculated formula | C16 H28 Cl2 N2 O5 |
| SMILES | [NH3+]CCCC.[NH3+]CCCC.Clc1cc(c(cc1Cl)C(=O)[O-])C(=O)[O-].O |
| Title of publication | Low-dimensional hydrogen-bonded structures in the 1:1 and 1:2 proton-transfer compounds of 4,5-dichlorophthalic acid with the aliphatic Lewis bases triethylamine, diethylamine, <i>n</i>-butylamine and piperidine |
| Authors of publication | Smith, Graham; Wermuth, Urs D. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 7 |
| Pages of publication | o374 - o380 |
| a | 8.1362 ± 0.0006 Å |
| b | 9.3043 ± 0.0011 Å |
| c | 15.406 ± 0.001 Å |
| α | 78.678 ± 0.007° |
| β | 85.846 ± 0.006° |
| γ | 67.777 ± 0.009° |
| Cell volume | 1058.62 ± 0.18 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0575 |
| Residual factor for significantly intense reflections | 0.0455 |
| Weighted residual factors for significantly intense reflections | 0.1385 |
| Weighted residual factors for all reflections included in the refinement | 0.1445 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.179 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2017711.cif 2017711.hkl |
| 180846 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/77. |
2017711.cif 2017711.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2017711.cif 2017711.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2017711.cif 2017711.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. | 2017711.cif 2017711.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2017711.cif 2017711.hkl |
| 1452 | 2010-10-08 | hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt. |
2017711.cif 2017711.hkl |
| 1284 | 2010-08-08 | cif/2/ Adding the processed IUCr 2010 June and July CIFs. |
2017711.cif |
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Users of the data should acknowledge the original authors of the
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