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Information card for entry 2243400
Preview
| Coordinates | 2243400.cif |
|---|---|
| Structure factors | 2243400.hkl |
| Original IUCr paper | HTML |
| Common name | 6-Cyclopropyl-1,3-diphenylfulvene |
|---|---|
| Chemical name | 5-(Cyclopropylmethylidene)-1,3-diphenylcyclopenta-1,3-diene |
| Formula | C21 H18 |
| Calculated formula | C21 H18 |
| SMILES | C1(=CC(=C/C1=C\C1CC1)c1ccccc1)c1ccccc1 |
| Title of publication | Crystal structures of 6-cyclopropyl-1,3-diphenylfulvene and 6-(2,3-dimethoxynaphthyl)-1,3-diphenylfulvene |
| Authors of publication | Brown, Loren C.; Iacono, Scott T.; Balaich, Gary J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 6 |
| Pages of publication | 896 - 899 |
| a | 12.9844 ± 0.0002 Å |
| b | 11.9583 ± 0.0001 Å |
| c | 19.3729 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3008.06 ± 0.06 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 2 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0406 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0911 |
| Weighted residual factors for all reflections included in the refinement | 0.094 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252315 (current) | 2020-05-23 | cif/ hkl/ Adding structures of 2243400, 2243401 via cif-deposit CGI script. |
2243400.cif 2243400.hkl |
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Users of the data should acknowledge the original authors of the
structural data.