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Information card for entry 1504678
Preview
| Coordinates | 1504678.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C80 H44 Cl N O12 S4 |
|---|---|
| Calculated formula | C80 H44 Cl N O12 S4 |
| SMILES | ClC12c3c4c5c6c7c8c9c%10c%11c%12c%13c9c9c%14c%13c%13c%15c%12c%12c%11c%11c%16c%10c8c8c6c3C3(OOC(C)(C)C)c8c%16C6(O)OC8(C(=C1C3=O)C1(OOC(C)(C)C)c3c%10c(c%12c(c%116)C8%10OOC(C)(C)C)c%15c6c%13c8c%14c(c5c79)c5c8c(c36)c1c2c45)C(=O)NOC(C)(C)C.S=C=S.S=C=S.OCC |
| Title of publication | Towards the rational synthesis of norfullerenes. controlled deletion of one carbon atom from C60 and preparation of 2,5,9-trioxo-1-nor(C60-Ih)[5,6]fullerene C59(O)3 derivatives. |
| Authors of publication | Yao, Jiayao; Xiao, Zuo; Gan, Liangbing; Yang, Dazhi; Wang, Zheming |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 10 |
| Pages of publication | 2003 - 2006 |
| a | 9.995 ± 0.002 Å |
| b | 22.542 ± 0.005 Å |
| c | 26.464 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5963 ± 2 Å3 |
| Cell temperature | 143 ± 2 K |
| Ambient diffraction temperature | 143 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.1499 |
| Residual factor for significantly intense reflections | 0.0791 |
| Weighted residual factors for significantly intense reflections | 0.1565 |
| Weighted residual factors for all reflections included in the refinement | 0.1795 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.002 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504678.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504678.cif |
| 42279 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504678 via cif-deposit CGI script. |
1504678.cif |
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