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Information card for entry 4512338
Preview
| Coordinates | 4512338.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 | 7.982 ± 0.006 Å |
| b | 8.147 ± 0.006 Å |
| c | 14.075 ± 0.011 Å |
| α | 92.135 ± 0.009° |
| β | 99.273 ± 0.015° |
| γ | 90.523 ± 0.013° |
| Cell volume | 902.6 ± 1.2 Å3 |
| Cell temperature | 163 ± 2 K |
| Ambient diffraction temperature | 163 ± 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 | 0.0604 |
| Residual factor for significantly intense reflections | 0.0431 |
| Weighted residual factors for significantly intense reflections | 0.101 |
| Weighted residual factors for all reflections included in the refinement | 0.1087 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.958 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4512338.cif |
| 179670 | 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. |
4512338.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. |
4512338.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. |
4512338.cif |
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Users of the data should acknowledge the original authors of the
structural data.