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Information card for entry 2018277
Preview
| Coordinates | 2018277.cif |
|---|---|
| Structure factors | 2018277.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | hydrogen {phosphono[(2-chloropyridin-1-ium-3-yl)amino]methyl}phosphonate |
|---|---|
| Formula | C6 H9 Cl N2 O6 P2 |
| Calculated formula | C6 H9 Cl N2 O6 P2 |
| SMILES | Clc1[nH+]cccc1NC(P(=O)([O-])O)P(=O)(O)O |
| Title of publication | Conformations and resulting hydrogen-bonded networks of hydrogen {phosphono[(pyridin-1-ium-3-yl)amino]methyl}phosphonate and related 2-chloro and 6-chloro derivatives |
| Authors of publication | Matczak-Jon, Ewa; Ślepokura, Katarzyna |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o450 - o456 |
| a | 7.667 ± 0.002 Å |
| b | 8.364 ± 0.002 Å |
| c | 9.283 ± 0.003 Å |
| α | 109.41 ± 0.03° |
| β | 105.31 ± 0.03° |
| γ | 92.39 ± 0.03° |
| Cell volume | 536 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0303 |
| Residual factor for significantly intense reflections | 0.0273 |
| Weighted residual factors for significantly intense reflections | 0.0735 |
| Weighted residual factors for all reflections included in the refinement | 0.0747 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
2018277.cif 2018277.hkl |
| 180851 | 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 2/01/82. |
2018277.cif 2018277.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. |
2018277.cif 2018277.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018277.cif 2018277.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. | 2018277.cif 2018277.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2018277.cif 2018277.hkl |
| 30880 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2018275, 2018276, 2018277, 2018278 via cif-deposit CGI script. |
2018277.cif |
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Users of the data should acknowledge the original authors of the
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