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Information card for entry 8103099
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| Coordinates | 8103099.cif |
|---|---|
| External links | PubChem |
| Chemical name | 1,1'-(1,4-butanediyl)bis(imidazole) 1,4-Butylenediphosphonate |
|---|---|
| Formula | C18 H42 N4 O14 P4 |
| Calculated formula | C18 H42 N4 O14 P4 |
| Title of publication | Crystal structure of 1,1'-(1,4-butanediyl)bis(imidazolium) 1,4-butylene- diphosphonate — 1,4-butylenediphosphonic acid — water (1:1:2), [C10H16N4][C4H10O6P2] · C4H12O6P2 · 2H2O |
| Authors of publication | Wei-Qiu Kan; Jian-Fang Ma |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 1 |
| Pages of publication | 73 |
| a | 8.42 ± 0.005 Å |
| b | 9.005 ± 0.005 Å |
| c | 10.608 ± 0.005 Å |
| α | 69.768 ± 0.005° |
| β | 75.004 ± 0.005° |
| γ | 88.638 ± 0.005° |
| Cell volume | 727.1 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0504 |
| Residual factor for significantly intense reflections | 0.041 |
| Weighted residual factors for significantly intense reflections | 0.11 |
| Weighted residual factors for all reflections included in the refinement | 0.1136 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8103099.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8103099.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103099.cif |
| 29027 | 2011-11-02 | ../uploads/cif-deposit/cod/cif Adding structures of 8103099 via cif-deposit CGI script. |
8103099.cif |
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