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Information card for entry 1518558
Preview
| Coordinates | 1518558.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H6 I Na O3 |
|---|---|
| Calculated formula | C7 H4 I Na O3 |
| SMILES | C(=O)(c1cc(ccc1)I)[O-].[Na+].O |
| Title of publication | Mesophases and Ionic Conductivities of Simple Organic Salts of M(m-Iodobenzoate) (M = Li(+), Na(+), K(+), Rb(+), and Cs(+)). |
| Authors of publication | Endo, Manami; Nakane, Yuta; Takahashi, Kiyonori; Hoshino, Norihisa; Takeda, Takashi; Noro, Shin-Ichiro; Nakamura, Takayoshi; Akutagawa, Tomoyuki |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2015 |
| Journal volume | 119 |
| Journal issue | 4 |
| Pages of publication | 1768 - 1777 |
| a | 6.86202 ± 0.00014 Å |
| b | 7.02675 ± 0.00017 Å |
| c | 18.4262 ± 0.0003 Å |
| α | 84.11 ± 0.0013° |
| β | 82.711 ± 0.0011° |
| γ | 89.611 ± 0.0014° |
| Cell volume | 876.62 ± 0.03 Å3 |
| Cell temperature | 107 K |
| Ambient diffraction temperature | 107 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 | 0.0962 |
| Residual factor for significantly intense reflections | 0.0825 |
| Weighted residual factors for significantly intense reflections | 0.194 |
| Weighted residual factors for all reflections included in the refinement | 0.2141 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518558.cif |
| 130754 | 2015-02-04 | cif/ Updating files of 1518557, 1518558, 1518559, 1518560, 1518561 Original log message: Adding full bibliography for 1518557--1518561.cif. |
1518558.cif |
| 129923 | 2015-01-17 | cif/ Adding structures of 1518557, 1518558, 1518559, 1518560, 1518561 via cif-deposit CGI script. |
1518558.cif |
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Users of the data should acknowledge the original authors of the
structural data.