Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2019018
Preview
| Coordinates | 2019018.cif |
|---|---|
| Structure factors | 2019018.hkl |
| Original IUCr paper | HTML |
| Chemical name | Tribenzylphosphonium hydrogen dichloride‒tribenzylphosphane (1/1) |
|---|---|
| Formula | C42 H44 Cl2 P2 |
| Calculated formula | C42 H44 Cl2 P2 |
| SMILES | C(c1ccccc1)P(Cc1ccccc1)Cc1ccccc1.C(c1ccccc1)[PH+](Cc1ccccc1)Cc1ccccc1.[Cl-].Cl |
| Title of publication | Tribenzylphosphane and its hydrochloride salt, tribenzylphosphonium hydrogen dichloride‒tribenzylphosphane (1/1) |
| Authors of publication | Levason, William; Pugh, David; Reid, Gillian |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 5 |
| Pages of publication | 560 - 564 |
| a | 13.941 ± 0.005 Å |
| b | 13.941 ± 0.005 Å |
| c | 15.693 ± 0.007 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 2641.3 ± 1.8 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 146 |
| Hermann-Mauguin space group symbol | R 3 :H |
| Hall space group symbol | R 3 |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.0958 |
| Weighted residual factors for all reflections included in the refinement | 0.0993 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180859 (current) | 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 2/01/90. |
2019018.cif 2019018.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. |
2019018.cif 2019018.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. |
2019018.cif 2019018.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2019018.cif 2019018.hkl |
| 86817 | 2013-07-11 | cif/ Adding structures of 2019017, 2019018 via cif-deposit CGI script. |
2019018.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.