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Information card for entry 1552238
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| Coordinates | 1552238.cif |
|---|---|
| Structure factors | 1552238.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Chloro-2-ferrocenylbenzo[<i>d</i>]oxazole |
|---|---|
| Formula | C17 H12 Cl Fe N O |
| Calculated formula | C17 H12 Cl Fe N O |
| SMILES | [cH]12[cH]3[cH]4[cH]5[c]1(c1nc6c(ccc(c6)Cl)o1)[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82 |
| Title of publication | 5-Chloro-2-ferrocenylbenzo[<i>d</i>]oxazole |
| Authors of publication | Sánchez-García, Jessica J.; Flores-Alamo, Marcos; Martínez-Falcón, Ezequiel; Klimova, Elena I. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 8 |
| Pages of publication | x191096 |
| a | 5.7854 ± 0.0007 Å |
| b | 9.2974 ± 0.0011 Å |
| c | 12.6443 ± 0.0012 Å |
| α | 90° |
| β | 94.217 ± 0.01° |
| γ | 90° |
| Cell volume | 678.29 ± 0.13 Å3 |
| Cell temperature | 130 ± 2 K |
| Ambient diffraction temperature | 130 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0566 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1043 |
| Weighted residual factors for all reflections included in the refinement | 0.1142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 217556 (current) | 2019-08-16 | cif/ hkl/ Adding structures of 1552238 via cif-deposit CGI script. |
1552238.cif 1552238.hkl |
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Users of the data should acknowledge the original authors of the
structural data.