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Information card for entry 7228622
Preview
| Coordinates | 7228622.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 4-pentyloxybenzylidene-4'-chloroaniline |
|---|---|
| Chemical name | 4-pentyloxybenzylidene-4'-chloroaniline |
| Formula | C18 H20 Cl N O |
| Calculated formula | C18 H20 Cl N O |
| SMILES | c1(ccc(cc1)Cl)/N=C/c1ccc(cc1)OCCCCC |
| Title of publication | Structure and molecular packing in smectic BCr and Ad phases of Schiff base liquid crystal compounds through analyses of layer spacing, entropy and crystal structure |
| Authors of publication | Yamamura, Yasuhisa; Murakoshi, Takahito; Iwagaki, Sakiko; Osiecka, Natalia; Galewski, Zbigniew; Saitoh, Hideki; Hishida, Mafumi; Massalska-Arodz, Maria; SAITO, Kazuya |
| Journal of publication | Phys. Chem. Chem. Phys. |
| Year of publication | 2017 |
| a | 18.4072 ± 0.0007 Å |
| b | 8.61246 ± 0.00016 Å |
| c | 9.9664 ± 0.0002 Å |
| α | 93.7782 ± 0.0016° |
| β | 90.5052 ± 0.0014° |
| γ | 95.6436 ± 0.001° |
| Cell volume | 1568.72 ± 0.07 Å3 |
| Cell temperature | 106 ± 1 K |
| Ambient diffraction temperature | 106 ± 1 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 | 0.0834 |
| Residual factor for significantly intense reflections | 0.0786 |
| Weighted residual factors for significantly intense reflections | 0.2945 |
| Weighted residual factors for all reflections included in the refinement | 0.2983 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.246 |
| Diffraction radiation wavelength | 1.5412 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7228622.cif |
| 198358 | 2017-07-04 | cif/ Adding structures of 7228620, 7228621, 7228622 via cif-deposit CGI script. |
7228622.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.