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Information card for entry 7053394
Preview
| Coordinates | 7053394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C45 H38 Br2 Cl2 N6 P2 |
|---|---|
| Calculated formula | C45 H38 Br2 Cl2 N6 P2 |
| SMILES | [Br-].[Br-].P(=Nc1nc([nH+]c([nH+]1)N)N=P(c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.Clc1c(Cl)cccc1 |
| Title of publication | Melem- and melamine-derived iminophosphoranes |
| Authors of publication | Saplinova, Tatyana; Lehnert, Christian; Böhme, Uwe; Wagler, Jörg; Kroke, Edwin |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2010 |
| Journal volume | 34 |
| Journal issue | 9 |
| Pages of publication | 1893 |
| a | 13.4575 ± 0.0005 Å |
| b | 20.1036 ± 0.0009 Å |
| c | 15.6687 ± 0.0006 Å |
| α | 90° |
| β | 93.93 ± 0.002° |
| γ | 90° |
| Cell volume | 4229.1 ± 0.3 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0735 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1074 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7053394.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
7053394.cif |
| 92999 | 2014-01-12 | cif/ Adding structures of 7053392, 7053393, 7053394, 7053395, 7053396, 7053397 via cif-deposit CGI script. |
7053394.cif |
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Users of the data should acknowledge the original authors of the
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