Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4512354
Preview
| Coordinates | 4512354.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H18 N4 O6 S2 |
|---|---|
| Calculated formula | C16 H18 N4 O6 S2 |
| Title of publication | Toward Understanding the Origin of Structural Phase Transition in Guanidinium Pyridinium 1,5-Naphthalenedisulfonate |
| Authors of publication | Shi, Chao; Wei, Bin; Zhang, Wen |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 12 |
| Pages of publication | 6570 |
| a | 8.057 ± 0.004 Å |
| b | 8.203 ± 0.004 Å |
| c | 14.119 ± 0.007 Å |
| α | 92.269 ± 0.005° |
| β | 101.891 ± 0.008° |
| γ | 90.195 ± 0.007° |
| Cell volume | 912.3 ± 0.8 Å3 |
| Cell temperature | 248 ± 2 K |
| Ambient diffraction temperature | 248 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0597 |
| Residual factor for significantly intense reflections | 0.0419 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1358 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179670 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/23. |
4512354.cif |
| 131329 | 2015-02-07 | cif/ Updating files of 4512336, 4512337, 4512338, 4512339, 4512340, 4512341, 4512342, 4512343, 4512344, 4512345, 4512346, 4512347, 4512348, 4512349, 4512350, 4512351, 4512352, 4512353, 4512354, 4512355, 4512356, 4512357, 4512358, 4512359, 4512360, 4512361, 4512362, 4512363, 4512364, 4512365, 4512366, 4512367, 4512368, 4512369, 4512370, 4512371, 4512372, 4512373 Original log message: Adding full bibliography for 4512336--4512373.cif. |
4512354.cif |
| 127607 | 2014-11-21 | cif/ Adding structures of 4512336, 4512337, 4512338, 4512339, 4512340, 4512341, 4512342, 4512343, 4512344, 4512345, 4512346, 4512347, 4512348, 4512349, 4512350, 4512351, 4512352, 4512353, 4512354, 4512355, 4512356, 4512357, 4512358, 4512359, 4512360, 4512361 via cif-deposit CGI script. |
4512354.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.