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Information card for entry 7017013
Preview
| Coordinates | 7017013.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C60 H66 F10 N4 Zn |
|---|---|
| Calculated formula | C60 H66 F10 N4 Zn |
| SMILES | c1(c(c2C(=c3c(c(c4=Cc5c(c(c6=C(c7c(c(c8C=c1[n]2[Zn](n34)(n78)[n]56)CCCCCC)C)c1c(F)c(F)c(F)c(F)c1F)C)CCCCCC)CCCCCC)C)c1c(F)c(F)c(F)c(F)c1F)C)CCCCCC |
| Title of publication | Complexes of aryl-substituted porphyrins and naphthalenediimide (NDI): investigations by synchrotron X-ray diffraction and NMR spectroscopy. |
| Authors of publication | Tong, Lok H.; Pengo, Paolo; Clegg, William; Lowe, John P.; Raithby, Paul R.; Sanders, Jeremy K. M.; Pascu, Sofia I. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 41 |
| Pages of publication | 10833 - 10842 |
| a | 8.1034 ± 0.0002 Å |
| b | 13.3167 ± 0.0003 Å |
| c | 13.5586 ± 0.0004 Å |
| α | 106.054 ± 0.001° |
| β | 95.4992 ± 0.001° |
| γ | 105.847 ± 0.0015° |
| Cell volume | 1329.18 ± 0.06 Å3 |
| Cell temperature | 180 K |
| Ambient diffraction temperature | 180 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 | 0.0563 |
| Residual factor for significantly intense reflections | 0.0445 |
| Weighted residual factors for all reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.0544 |
| Weighted residual factors for all reflections included in the refinement | 0.0544 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.2213 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7017013.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7017013.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7017013.cif |
| 30017 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7017010, 7017011, 7017012, 7017013, 7017014, 7017015, 7017016, 7017017, 7017018, 7017019, 7017020 via cif-deposit CGI script. |
7017013.cif |
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