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Information card for entry 4512048
Preview
| Coordinates | 4512048.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C61 H31 N19 |
|---|---|
| Calculated formula | C61 H31 N19 |
| SMILES | [n+]1(ccccc1)C[n+]1ccccc1.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC(C#N)=C1C=CC(C=C1)=C(C#N)C#N.N#CC |
| Title of publication | Structural and Physical Properties of a Series of 7,7,8,8-Tetracyanoquinodimethane Salts with Dications Bearing Two Terminal Pyridinium Rings |
| Authors of publication | Kubota, Hiroyuki; Takahashi, Yukihiro; Harada, Jun; Inabe, Tamotsu |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 5575 |
| a | 13.1547 ± 0.0009 Å |
| b | 13.6652 ± 0.0009 Å |
| c | 15.592 ± 0.001 Å |
| α | 105.471 ± 0.0019° |
| β | 100.898 ± 0.002° |
| γ | 103.68 ± 0.0018° |
| Cell volume | 2527.7 ± 0.3 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for all reflections included in the refinement | 0.1783 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275191 (current) | 2022-05-07 | cif/4/51/20/ Replaced the '' sequences with backslash symbols ('\') in multiple data values entries 4512048-4512055. |
4512048.cif |
| 179667 | 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 4/51/20. |
4512048.cif |
| 126843 | 2014-11-11 | cif/ Updating files of 4512048, 4512049, 4512050, 4512051, 4512052, 4512053, 4512054, 4512055 Original log message: Adding full bibliography for 4512048--4512055.cif. |
4512048.cif |
| 124458 | 2014-10-01 | cif/ Adding structures of 4512048, 4512049, 4512050, 4512051, 4512052, 4512053, 4512054, 4512055 via cif-deposit CGI script. |
4512048.cif |
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Users of the data should acknowledge the original authors of the
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