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Information card for entry 1501702
Preview
| Coordinates | 1501702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C78 H74 N16 O7 Si8 |
|---|---|
| Calculated formula | C78 H74 N16 O7 Si8 |
| SMILES | C[Si](O[Si](C)(C)C)(O[Si]123(n4c5=Nc6[n]3c(=Nc3c7c(c(N=c8c9c(c([n]18)N=c4c1c5cccc1)cccc9)n23)cccc7)c1ccccc61)O[Si]123(n4c5=Nc6[n]3c(=Nc3c7c(c(N=c8c9c(c([n]18)N=c4c1c5cccc1)cccc9)n23)cccc7)c1ccccc61)O[Si](C)(O[Si](C)(C)C)O[Si](C)(C)C)O[Si](C)(C)C |
| Title of publication | Long, directional interactions in cofacial silicon phthalocyanine oligomers. |
| Authors of publication | Yang, Yang; Samas, Brian; Kennedy, Vance O.; Macikenas, Dainius; Chaloux, Brian L.; Miller, Jacob A.; Speer, Jr, Richard L; Protasiewicz, John; Pinkerton, A. Alan; Kenney, Malcolm E. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 45 |
| Pages of publication | 12474 - 12485 |
| a | 13.1488 ± 0.0006 Å |
| b | 22.8889 ± 0.0011 Å |
| c | 27.0083 ± 0.0012 Å |
| α | 90° |
| β | 99.438 ± 0.001° |
| γ | 90° |
| Cell volume | 8018.4 ± 0.6 Å3 |
| Cell temperature | 298 ± 1 K |
| Ambient diffraction temperature | 298 ± 1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1314 |
| Residual factor for significantly intense reflections | 0.0529 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1466 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.981 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1501702.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501702.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501702.cif |
| 35053 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501701, 1501702, 1501703, 1501704 via cif-deposit CGI script. |
1501702.cif |
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Users of the data should acknowledge the original authors of the
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