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Information card for entry 1573491
Preview
| Coordinates | 1573491.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1,2-bis(4-Pyridyl)ethane fumaric acid |
|---|---|
| Formula | C16 H16 N2 O4 |
| Calculated formula | C16 H16 N2 O4 |
| SMILES | c1cc(ccn1)CCc1ccncc1.C(=O)(O)/C=C/C(=O)O |
| Title of publication | Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis(4'-pyridyl)ethane cocrystals. |
| Authors of publication | Patyk-Kaźmierczak, Ewa; Szymańska, Kornelia; Kaźmierczak, Michał |
| Journal of publication | IUCrJ |
| Year of publication | 2025 |
| Journal volume | 12 |
| Journal issue | 1 |
| a | 16.6798 ± 0.0005 Å |
| b | 4.7618 ± 0.0001 Å |
| c | 19.6808 ± 0.0007 Å |
| α | 90° |
| β | 109.657 ± 0.004° |
| γ | 90° |
| Cell volume | 1472.07 ± 0.08 Å3 |
| Cell temperature | 200.05 ± 0.1 K |
| Ambient diffraction temperature | 200.05 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0439 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1131 |
| Weighted residual factors for all reflections included in the refinement | 0.1173 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296941 (current) | 2024-12-21 | cif/ Adding structures of 1573477, 1573478, 1573479, 1573480, 1573481, 1573482, 1573483, 1573484, 1573485, 1573486, 1573487, 1573488, 1573489, 1573490, 1573491, 1573492, 1573493, 1573494, 1573495, 1573496, 1573497, 1573498, 1573499, 1573500, 1573501, 1573502, 1573503, 1573504, 1573505, 1573506, 1573507, 1573508, 1573509, 1573510, 1573511, 1573512, 1573513, 1573514, 1573515, 1573516, 1573517, 1573518, 1573519, 1573520, 1573521, 1573522, 1573523, 1573524, 1573525, 1573526 via cif-deposit CGI script. |
1573491.cif |
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