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Information card for entry 7219612
Preview
| Coordinates | 7219612.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C45 H33 Cl3 F10 N4 O8 |
|---|---|
| Calculated formula | C45 H33 Cl3 F10 N4 O8 |
| SMILES | c1(c(c(c(c(c1F)F)F)F)F)/C=C/c1c2c(c(cc1)/C=C/c1c(c(c(c(c1F)F)F)F)F)CN1C(=O)N3C4(C1(C(=O)OCC)N(C2)C(=O)N4Cc1c(C3)c(ccc1OC)OC)C(=O)OCC.C(Cl)(Cl)Cl |
| Title of publication | Dimeric packing of molecular clips induced by interactions between π-systems |
| Authors of publication | Wang, Jungang; Wang, Miao; Xiang, Jiachen; Cao, Liping; Wu, Anxin; Isaacs, Lyle |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 12 |
| Pages of publication | 2486 |
| a | 10.8333 ± 0.0015 Å |
| b | 14.2199 ± 0.0019 Å |
| c | 15.066 ± 0.002 Å |
| α | 93.122 ± 0.002° |
| β | 108.057 ± 0.002° |
| γ | 99.045 ± 0.002° |
| Cell volume | 2165.9 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0876 |
| Residual factor for significantly intense reflections | 0.0592 |
| Weighted residual factors for significantly intense reflections | 0.1666 |
| Weighted residual factors for all reflections included in the refinement | 0.1893 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.157 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180527 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/96. |
7219612.cif |
| 134926 | 2015-04-06 | cif/ Updating files of 7219611, 7219612, 7219613, 7219614, 7219615, 7219616, 7219617 Original log message: Adding full bibliography for 7219611--7219617.cif. |
7219612.cif |
| 132113 | 2015-02-20 | cif/ Adding structures of 7219611, 7219612, 7219613, 7219614, 7219615, 7219616, 7219617 via cif-deposit CGI script. |
7219612.cif |
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Users of the data should acknowledge the original authors of the
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