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Information card for entry 2236854
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| Coordinates | 2236854.cif |
|---|---|
| Structure factors | 2236854.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2,8,9-Tris(2-methylpropyl)-2,5,8,9-tetraaza-1λ^5^- phosphatricyclo[3.3.3.0^1,5^]undecan-5-ium chloride dihydrate |
|---|---|
| Formula | C18 H44 Cl N4 O2 P |
| Calculated formula | C18 H44 Cl N4 O2 P |
| Title of publication | 2,8,9-Tris(2-methylpropyl)-2,5,8,9-tetraaza-1λ^5^-phosphatricyclo[3.3.3.0^1,5^]undecan-5-ium chloride dihydrate |
| Authors of publication | Lee, Junseong; Kim, Youngjo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3317 |
| a | 10.0945 ± 0.0019 Å |
| b | 15.759 ± 0.003 Å |
| c | 16.122 ± 0.003 Å |
| α | 106.72 ± 0.008° |
| β | 92.259 ± 0.008° |
| γ | 90.616 ± 0.008° |
| Cell volume | 2453.7 ± 0.8 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1299 |
| Residual factor for significantly intense reflections | 0.068 |
| Weighted residual factors for significantly intense reflections | 0.1745 |
| Weighted residual factors for all reflections included in the refinement | 0.2124 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/68. |
2236854.cif 2236854.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. |
2236854.cif 2236854.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236854.cif 2236854.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. | 2236854.cif 2236854.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236854.cif 2236854.hkl |
| 71109 | 2013-01-18 | cif/ Adding structures of 2236854 via cif-deposit CGI script. |
2236854.cif |
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