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Information card for entry 2105047
Preview
| Coordinates | 2105047.cif |
|---|---|
| Structure factors | 2105047.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Formula | C12 H15 N5 O8 |
|---|---|
| Calculated formula | C12 H15 N5 O8 |
| SMILES | OC1=C([O-])C(=O)C1=O.OC1=C([O-])C(=O)C1=O.N(C)(C)C(=[NH2+])NC(=[NH2+])N |
| Title of publication | The whole range of hydrogen bonds in one crystal structure: neutron diffraction and charge-density studies of <i>N</i>,<i>N</i>-dimethylbiguanidinium bis(hydrogensquarate) |
| Authors of publication | Şerb, Mihaela-Diana; Wang, Ruimin; Meven, Martin; Englert, Ulli |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 6 |
| Pages of publication | 552 - 559 |
| a | 7.0689 ± 0.0002 Å |
| b | 8.5538 ± 0.0002 Å |
| c | 13.0736 ± 0.0003 Å |
| α | 90.4259 ± 0.0009° |
| β | 105.118 ± 0.0009° |
| γ | 102.425 ± 0.001° |
| Cell volume | 743.58 ± 0.03 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0824 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1004 |
| Weighted residual factors for all reflections included in the refinement | 0.1055 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201972 (current) | 2017-10-13 | cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2105047.cif 2105047.hkl |
| 180909 | 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 2/10/50. |
2105047.cif 2105047.hkl |
| 176768 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10. |
2105047.cif 2105047.hkl |
| 125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2105047.cif 2105047.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. | 2105047.cif 2105047.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2105047.cif 2105047.hkl |
| 31834 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2105047 via cif-deposit CGI script. |
2105047.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.