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Information card for entry 2105327
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| Coordinates | 2105327.cif |
|---|---|
| Structure factors | 2105327.hkl |
| Original IUCr paper | HTML |
| Formula | C28 H30 N2 O6 P2 |
|---|---|
| Calculated formula | C28 H30 N2 O6 P2 |
| SMILES | c1(ccccc1)OP(=O)(NCCCCNP(=O)(Oc1ccccc1)Oc1ccccc1)Oc1ccccc1 |
| Title of publication | Structural and electronic aspects of hydrogen bonding in two polymorphs of butylene-<i>N</i>,<i>N</i>'-bis(<i>O</i>,<i>O</i>'-diarylphosphoramidate) |
| Authors of publication | Gholivand, Khodayar; Valmoozi, Ali A. Ebrahimi; Mahzouni, Hamid R. |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 1 |
| Pages of publication | 55 - 61 |
| a | 9.6437 ± 0.0009 Å |
| b | 14.3801 ± 0.0013 Å |
| c | 10.3503 ± 0.0009 Å |
| α | 90° |
| β | 113.659 ± 0.002° |
| γ | 90° |
| Cell volume | 1314.7 ± 0.2 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0641 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1111 |
| Weighted residual factors for all reflections included in the refinement | 0.1205 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180912 (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 2/10/53. |
2105327.cif 2105327.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. |
2105327.cif 2105327.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. | 2105327.cif 2105327.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2105327.cif 2105327.hkl |
| 75391 | 2013-03-09 | cif/ Adding structures of 2105326, 2105327 via cif-deposit CGI script. |
2105327.cif |
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Users of the data should acknowledge the original authors of the
structural data.