Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2107985
Preview
Coordinates | 2107985.cif |
---|---|
Structure factors | 2107985.hkl |
Original IUCr paper | HTML |
Formula | C41 H57 N O3 S Si |
---|---|
Calculated formula | C41 H57 N O3 S Si |
SMILES | [S-][Si](Oc1c(cccc1C(C)C)C(C)C)(Oc1c(cccc1C(C)C)C(C)C)Oc1c(C(C)C)cccc1C(C)C.[nH+]1ccccc1 |
Title of publication | Variable-temperature X-ray diffraction study of structural parameters of NH—S hydrogen bonds in triethylammonium and pyridinium silanethiolates |
Authors of publication | Mielcarek, Agnieszka; Daszkiewicz, Marek; Kazimierczuk, Katarzyna; Ciborska, Anna; Dołega, Anna |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2016 |
Journal volume | 72 |
Journal issue | 5 |
Pages of publication | 763 - 770 |
a | 13.4301 ± 0.0011 Å |
b | 16.2937 ± 0.0008 Å |
c | 18.8001 ± 0.0014 Å |
α | 90° |
β | 106.835 ± 0.006° |
γ | 90° |
Cell volume | 3937.6 ± 0.5 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/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0686 |
Residual factor for significantly intense reflections | 0.0441 |
Weighted residual factors for significantly intense reflections | 0.1005 |
Weighted residual factors for all reflections included in the refinement | 0.1113 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
186843 (current) | 2016-09-30 | cif/ hkl/ Adding structures of 2107978, 2107979, 2107980, 2107981, 2107982, 2107983, 2107984, 2107985, 2107986, 2107987, 2107988, 2107989, 2107990, 2107991 via cif-deposit CGI script. |
2107985.cif 2107985.hkl |
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.