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Information card for entry 2103807
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| Coordinates | 2103807.cif |
|---|---|
| Structure factors | 2103807.hkl |
| Original IUCr paper | HTML |
| Chemical name | meso-5,5,7,12,12,14-Hexa-C-methyl-1,4,8,11- tetraazacyclotetradecane‒phosphonoacetic acid (1/2) |
|---|---|
| Formula | C20 H46 N4 O10 P2 |
| Calculated formula | C20 H46 N4 O10 P2 |
| Title of publication | Phosphonoacetic acid as a building block in supramolecular chemistry: salts with organic polyamines |
| Authors of publication | Bowes, Katharine F.; Ferguson, George; Lough, Alan J.; Zakaria, Choudhury M.; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2003 |
| Journal volume | 59 |
| Journal issue | 1 |
| Pages of publication | 87 - 99 |
| a | 8.7219 ± 0.0002 Å |
| b | 9.8947 ± 0.0001 Å |
| c | 9.9343 ± 0.0002 Å |
| α | 62.511 ± 0.0009° |
| β | 85.68 ± 0.0008° |
| γ | 67.191 ± 0.0009° |
| Cell volume | 695.42 ± 0.02 Å3 |
| Cell temperature | 150 ± 1 K |
| Ambient diffraction temperature | 150 ± 1 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 | 0.0426 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.0979 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180898 (current) | 2016-04-02 | hkl/2/10/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10/38. |
2103807.cif 2103807.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2103807.cif 2103807.hkl |
| 691 | 2009-05-03 | Depositing the first portion of the Fobs data CIFs. These are CIFs from the Acta Cryst. journals, where the correspondence of the coordinate CIF and the Fobs CIF could be unambiguously determined automatically. In these files, cell constatnts match exctely, being equal with the floating point '==' operator in Perl. For the future depositions, such requirement is too strict, since sometimes cell constants in the coordinate and the Fobs files differ by a rounding error. Thus, a small tollerance will have to be introduced into the COD Fobs deposition scripts. |
2103807.cif 2103807.hkl |
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