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Information card for entry 1501703
Preview
| Coordinates | 1501703.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C110 H90 N24 O8 Si9 |
|---|---|
| Calculated formula | C110 H90 N24 O8 Si9 |
| SMILES | [Si]123(O[Si]456(O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)n7c8N=c9[n]6c(N=c6n5c(=Nc5[n]4c(=Nc7c4c8cccc4)c4ccccc54)c4ccccc64)c4ccccc94)(O[Si]456(O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)n7c8=Nc9[n]6c(=Nc6n5c(N=c5[n]4c(N=c7c4c8cccc4)c4ccccc54)c4ccccc64)c4ccccc94)n4c5=Nc6[n]3c(=Nc3n1c(N=c1[n]2c(N=c4c2c5cccc2)c2ccccc12)c1ccccc31)c1ccccc61 |
| 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 | 13.421 ± 0.009 Å |
| b | 14.371 ± 0.016 Å |
| c | 14.662 ± 0.014 Å |
| α | 85.17 ± 0.04° |
| β | 68.66 ± 0.03° |
| γ | 83.53 ± 0.04° |
| Cell volume | 2614 ± 4 Å3 |
| Cell temperature | 298 ± 1 K |
| Ambient diffraction temperature | 298 ± 1 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 | 0.0824 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Weighted residual factors for all reflections included in the refinement | 0.1511 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| 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. |
1501703.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501703.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501703.cif |
| 35053 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501701, 1501702, 1501703, 1501704 via cif-deposit CGI script. |
1501703.cif |
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