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Information card for entry 2019406
Preview
| Coordinates | 2019406.cif |
|---|---|
| Structure factors | 2019406.hkl |
| Original IUCr paper | HTML |
| Chemical name | Bis(dicyclohexylammonium) 2,4-dichlorophenolate 2,4,6-trichlorophenolate 2,4-dichlorophenol |
|---|---|
| Formula | C42 H57 Cl7 N2 O3 |
| Calculated formula | C42 H57 Cl7 N2 O3 |
| SMILES | C1CCCCC1[NH2+]C1CCCCC1.Oc1c(cc(cc1)Cl)Cl.[O-]c1c(cc(Cl)cc1Cl)Cl.C1CCCCC1[NH2+]C1CCCCC1.[O-]c1c(cc(cc1)Cl)Cl |
| Title of publication | A hydrogen-bonded three-component complex: bis(dicyclohexylammonium) 2,4-dichlorophenolate 2,4,6-trichlorophenolate 2,4-dichlorophenol |
| Authors of publication | Cai, Xiao-Qing; Jin, Zhi Min |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | 207 - 209 |
| a | 10.604 ± 0.001 Å |
| b | 10.604 ± 0.001 Å |
| c | 39.96 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4493.3 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 91 |
| Hermann-Mauguin space group symbol | P 41 2 2 |
| Hall space group symbol | P 4w 2c |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.0579 |
| Weighted residual factors for significantly intense reflections | 0.1447 |
| Weighted residual factors for all reflections included in the refinement | 0.1461 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.099 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181864 (current) | 2016-04-06 | hkl/2/01/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/01/94. |
2019406.cif 2019406.hkl |
| 180862 | 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 2/01/94. |
2019406.cif 2019406.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. |
2019406.cif 2019406.hkl |
| 104770 | 2014-03-11 | cif/ hkl/ Adding structures of 2019406 via cif-deposit CGI script. |
2019406.cif 2019406.hkl |
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