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Information card for entry 7219160
Preview
| Coordinates | 7219160.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H18 F4 N4 O4 |
|---|---|
| Calculated formula | C32 H18 F4 N4 O4 |
| SMILES | c12cccc3c2c2c(cccc2c(c1OC)OC)c(c3OC)OC.C1(=C(C(=C(C#N)C#N)C(=C(C1=C(C#N)C#N)F)F)F)F |
| Title of publication | Charge transfer tuning by chemical substitution and uniaxial pressure in the organic complex tetramethoxypyrene-tetracyanoquinodimethane. |
| Authors of publication | Rudloff, Milan; Ackermann, Kai; Huth, Michael; Jeschke, Harald O.; Tomic, Milan; Valentí, Roser; Wolfram, Benedikt; Bröring, Martin; Bolte, Michael; Chercka, Dennis; Baumgarten, Martin; Müllen, Klaus |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 6 |
| Pages of publication | 4118 - 4126 |
| a | 6.8078 ± 0.0013 Å |
| b | 10.6592 ± 0.0018 Å |
| c | 10.84 ± 0.002 Å |
| α | 61.373 ± 0.013° |
| β | 71.958 ± 0.014° |
| γ | 84.063 ± 0.014° |
| Cell volume | 655.6 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0933 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1247 |
| Weighted residual factors for all reflections included in the refinement | 0.1383 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.954 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180522 (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 7/21/91. |
7219160.cif |
| 131136 | 2015-02-04 | cif/ Updating files of 7219160 Original log message: Adding full bibliography for 7219160.cif. |
7219160.cif |
| 129015 | 2014-12-23 | cif/ Adding structures of 7219160 via cif-deposit CGI script. |
7219160.cif |
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Users of the data should acknowledge the original authors of the
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