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Information card for entry 1508263
Preview
| Coordinates | 1508263.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | F_Q_XT |
|---|---|
| Chemical name | MedBQNTH2 2(PF6) |
| Formula | C38 H30 F12 N2 P2 |
| Calculated formula | C38 H30 F12.002 N2 P2 |
| SMILES | [n+]1(cc2c3ccccc3c3cc(cc4c5ccccc5c(c1)c2[n+]34)c1cc(c(c(c1)C)c1c(cccc1)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-] |
| Title of publication | Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features. |
| Authors of publication | Fortage, Jérôme; Tuyèras, Fabien; Peltier, Cyril; Dupeyre, Grégory; Calboréan, Adrian; Bedioui, Fethi; Ochsenbein, Philippe; Puntoriero, Fausto; Campagna, Sebastiano; Ciofini, Ilaria; Lainé, Philippe P |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2012 |
| Journal volume | 116 |
| Journal issue | 30 |
| Pages of publication | 7880 - 7891 |
| a | 7.925 ± 0.0016 Å |
| b | 16.055 ± 0.003 Å |
| c | 17.098 ± 0.003 Å |
| α | 114.32 ± 0.03° |
| β | 100.04 ± 0.03° |
| γ | 96.16 ± 0.03° |
| Cell volume | 1912.8 ± 0.9 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1512 |
| Residual factor for significantly intense reflections | 0.0925 |
| Weighted residual factors for significantly intense reflections | 0.2342 |
| Weighted residual factors for all reflections included in the refinement | 0.2593 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.487 |
| Diffraction radiation probe | x-ray |
| 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. |
1508263.cif |
| 113435 | 2014-05-12 | cif/ Updating files of 1508262, 1508263 Original log message: Adding full bibliography for 1508262--1508263.cif. |
1508263.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508263.cif |
| 66251 | 2012-09-09 | cif/ Adding structures of 1508263 via cif-deposit CGI script. |
1508263.cif |
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