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Information card for entry 1566076
Preview
| Coordinates | 1566076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H28 S2 |
|---|---|
| Calculated formula | C45 H28 S2 |
| SMILES | c1cc2c3ccc(cc3)c3cc4cc(ccc4cc3)c3ccc(c4ccc(c5cc6cc(ccc6cc5)c1cc2)cc4)cc3.S=C=S |
| Title of publication | Phenylene segments of zigzag carbon nanotubes synthesized by metal-mediated dimerization |
| Authors of publication | Chen, Xuan-Wen; Chu, Ke-Shan; Wei, Rong-Jing; Qiu, Zhen-Lin; Tang, Chun; Tan, Yuan-Zhi |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 22.7656 ± 0.001 Å |
| b | 5.8183 ± 0.0002 Å |
| c | 26.2196 ± 0.0012 Å |
| α | 90° |
| β | 111.135 ± 0.005° |
| γ | 90° |
| Cell volume | 3239.4 ± 0.3 Å3 |
| Cell temperature | 99.8 ± 0.6 K |
| Ambient diffraction temperature | 99.8 ± 0.6 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0937 |
| Residual factor for significantly intense reflections | 0.0813 |
| Weighted residual factors for significantly intense reflections | 0.1978 |
| Weighted residual factors for all reflections included in the refinement | 0.2039 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277994 (current) | 2022-09-20 | cif/1: Fixing Z values and formulae --Esta linea y las que estan cidebajo seran ignoradas-- M 1/50/17/1501756.cif M 1/55/00/1550096.cif M 1/55/00/1550097.cif M 1/55/10/1551036.cif M 1/55/10/1551093.cif M 1/55/11/1551166.cif M 1/55/12/1551258.cif M 1/55/14/1551470.cif M 1/55/17/1551763.cif M 1/55/18/1551829.cif M 1/55/18/1551858.cif M 1/55/26/1552627.cif M 1/55/29/1552921.cif M 1/55/29/1552935.cif M 1/55/34/1553467.cif M 1/55/36/1553602.cif M 1/55/40/1554076.cif M 1/55/45/1554520.cif M 1/55/46/1554608.cif M 1/55/46/1554630.cif M 1/55/50/1555098.cif M 1/55/55/1555541.cif M 1/55/56/1555698.cif M 1/55/57/1555759.cif M 1/55/62/1556260.cif M 1/55/70/1557018.cif M 1/55/70/1557019.cif M 1/55/78/1557811.cif M 1/55/84/1558435.cif M 1/55/85/1558584.cif M 1/55/86/1558679.cif M 1/55/90/1559044.cif M 1/55/93/1559358.cif M 1/55/94/1559474.cif M 1/55/94/1559475.cif M 1/55/98/1559884.cif M 1/55/99/1559911.cif M 1/56/01/1560138.cif M 1/56/15/1561557.cif M 1/56/22/1562206.cif M 1/56/22/1562220.cif M 1/56/27/1562701.cif M 1/56/31/1563166.cif M 1/56/33/1563318.cif M 1/56/39/1563980.cif M 1/56/40/1564076.cif M 1/56/42/1564245.cif M 1/56/45/1564581.cif M 1/56/46/1564685.cif M 1/56/47/1564708.cif M 1/56/49/1564974.cif M 1/56/50/1565031.cif M 1/56/51/1565186.cif M 1/56/55/1565579.cif M 1/56/56/1565610.cif M 1/56/60/1566073.cif M 1/56/60/1566076.cif M 1/56/63/1566370.cif |
1566076.cif |
| 272165 | 2022-01-21 | cif/ Adding structures of 1566073, 1566074, 1566075, 1566076, 1566077, 1566078 via cif-deposit CGI script. |
1566076.cif |
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Users of the data should acknowledge the original authors of the
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