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Information card for entry 4123917
Preview
| Coordinates | 4123917.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C58 H28 |
|---|---|
| Calculated formula | C58 H28 |
| SMILES | c12cccc3c1c1c(c4c3cccc4)c3c4c5ccccc5c5cccc6c5c4c4c(c3c3c5c(c7cccc2c7c13)cccc5)c1ccccc1c1cccc6c41 |
| Title of publication | Synthesis, Structures, and Properties of π-Extended Double Helicene: A Combination of Planar and Nonplanar π-Systems. |
| Authors of publication | Fujikawa, Takao; Segawa, Yasutomo; Itami, Kenichiro |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 24 |
| Pages of publication | 7763 - 7768 |
| a | 11.056 ± 0.008 Å |
| b | 39.67 ± 0.03 Å |
| c | 7.531 ± 0.005 Å |
| α | 90° |
| β | 97.688 ± 0.009° |
| γ | 90° |
| Cell volume | 3273 ± 4 Å3 |
| Cell temperature | 103 ± 2 K |
| Ambient diffraction temperature | 103 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.1128 |
| Residual factor for significantly intense reflections | 0.0736 |
| Weighted residual factors for significantly intense reflections | 0.1642 |
| Weighted residual factors for all reflections included in the refinement | 0.1861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123917.cif |
| 275168 | 2022-05-07 | cif/4/12/39/ Replaced the 'Â¥' sequence with a backslash symbol ('\') in the value of the '_diffrn_measurement_method' data item in entry 4123917. |
4123917.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4123917.cif |
| 140033 | 2015-07-04 | cif/ Adding structures of 4123917 via cif-deposit CGI script. |
4123917.cif |
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Users of the data should acknowledge the original authors of the
structural data.