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Information card for entry 2105442
Preview
| Coordinates | 2105442.cif |
|---|---|
| Structure factors | 2105442.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Formula | C15 H24 Cl2 N3 O2 P |
|---|---|
| Calculated formula | C15 H24 Cl2 N3 O2 P |
| SMILES | Clc1c(C(=O)NP(=O)(NC(C)(C)C)NC(C)(C)C)c(Cl)ccc1 |
| Title of publication | Analysis of N—H···O hydrogen bonds in new C(O)—NH—P(O)-based phosphoric triamides and analogous structures deposited in the Cambridge Structural Database |
| Authors of publication | Pourayoubi, Mehrdad; Toghraee, Maryam; Divjakovic, Vladimir; van der Lee, Arie; Mancilla Percino, Teresa; Leyva Ramírez, Marco A.; Saneei, Anahid |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | 184 - 194 |
| a | 9.7455 ± 0.0002 Å |
| b | 10.0122 ± 0.0003 Å |
| c | 11.7163 ± 0.0003 Å |
| α | 66.278 ± 0.003° |
| β | 67.729 ± 0.002° |
| γ | 84.121 ± 0.002° |
| Cell volume | 966.85 ± 0.05 Å3 |
| Cell temperature | 150 K |
| Ambient diffraction temperature | 150 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 | 0.0768 |
| Residual factor for significantly intense reflections | 0.0547 |
| Weighted residual factors for all reflections | 0.0674 |
| Weighted residual factors for significantly intense reflections | 0.0609 |
| Weighted residual factors for all reflections included in the refinement | 0.0674 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.9719 |
| 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. |
2105442.cif 2105442.hkl |
| 180913 | 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 2/10/54. |
2105442.cif 2105442.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. |
2105442.cif 2105442.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2105442.cif 2105442.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2105442.cif 2105442.hkl |
| 85341 | 2013-05-07 | cif/ Adding structures of 2105439, 2105440, 2105441, 2105442 via cif-deposit CGI script. |
2105442.cif |
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Users of the data should acknowledge the original authors of the
structural data.