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Information card for entry 4023336
Preview
| Coordinates | 4023336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C60 H42 |
|---|---|
| Calculated formula | C60 H42 |
| SMILES | c1(ccc2ccc3cccc4ccc1c2c34)C#Cc1cc(ccc1C#CC#Cc1ccc(cc1C#Cc1ccc2ccc3cccc4ccc1c2c34)C(C)(C)C)C(C)(C)C |
| Title of publication | Conformational Isomers from Rotation of Diacetylenic Bond in an Ethynylpyrene-Substituted Molecular Hinge |
| Authors of publication | Sethuraman Sankararaman; Gandikota Venkataramana; Babu Varghese |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2008 |
| Journal volume | 73 |
| Pages of publication | 2404 - 2407 |
| a | 11.1104 ± 0.0004 Å |
| b | 12.9232 ± 0.0004 Å |
| c | 15.1849 ± 0.0005 Å |
| α | 80.639 ± 0.002° |
| β | 70.439 ± 0.002° |
| γ | 85.675 ± 0.002° |
| Cell volume | 2026.57 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0887 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.1284 |
| Weighted residual factors for all reflections included in the refinement | 0.1501 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4023336.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4023336.cif |
| 178412 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/33. |
4023336.cif |
| 120074 | 2014-07-11 | Adding DOIs to range 4/02 structures. | 4023336.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4023336.cif |
| 966 | 2010-01-30 | cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated. |
4023336.cif |
| 762 | 2009-06-20 | cif/4/: Adding CIFs from the J-Org-Chem-2008 deposition. |
4023336.cif |
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Users of the data should acknowledge the original authors of the
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