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Information card for entry 1559884
Preview
| Coordinates | 1559884.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C63 H43 B F2 N2 O4 |
|---|---|
| Calculated formula | C63 H43 B F2 N2 O4 |
| SMILES | [B]1(F)(F)[n]2c(c(c(c2=Cc2c(c(c(n12)/C=C/c1ccc2ccc3cccc4ccc1c2c34)C(=O)OCC)c1ccccc1)c1ccccc1)C(=O)OCC)/C=C/c1ccc2ccc3cccc4ccc1c2c34 |
| Title of publication | Fully Conjugated Pyrene-BODIPY and Pyrene-BODIPY-Ferrocene Dyads and Triads: Synthesis, Characterization, and Selective Noncovalent Interactions with Nanocarbon Materials. |
| Authors of publication | Zatsikha, Yuriy V.; Blesener, Tanner S.; King, Alex J.; Healy, Andrew T.; Goff, Philip C.; Didukh, Natalia O.; Blank, David A.; Kovtun, Yuriy P.; Nemykin, Victor N. |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2020 |
| a | 12.1367 ± 0.0006 Å |
| b | 14.2874 ± 0.0006 Å |
| c | 14.5167 ± 0.001 Å |
| α | 112.536 ± 0.008° |
| β | 98.382 ± 0.007° |
| γ | 90.203 ± 0.006° |
| Cell volume | 2295.3 ± 0.3 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 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 | 0.1701 |
| Residual factor for significantly intense reflections | 0.0628 |
| Weighted residual factors for all reflections | 0.2016 |
| Weighted residual factors for significantly intense reflections | 0.1058 |
| Weighted residual factors for all reflections included in the refinement | 0.2016 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0069 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| 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 |
1559884.cif |
| 260216 | 2020-12-30 | cif/ Adding structures of 1559883, 1559884 via cif-deposit CGI script. |
1559884.cif |
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Users of the data should acknowledge the original authors of the
structural data.