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Information card for entry 1501704
Preview
| Coordinates | 1501704.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C149 H114 N32 O9 Si10 |
|---|---|
| Calculated formula | C149 H114 N32 O9 Si10 |
| SMILES | [Si](O[Si](O[Si](C)(C)C)(O[Si]123(O[Si]456(O[Si]789(O[Si]%10%11%12(O[Si](O[Si](C)(C)C)(O[Si](C)(C)C)C)n%13c%14=Nc%15[n]%12c(=Nc%12n%11c(N=c%11[n]%10c(N=c%13c%10c%14cccc%10)c%10ccccc%11%10)c%10ccccc%12%10)c%10ccccc%15%10)[n]%10c%11N=c%12n9c(=Nc9[n]8c(=Nc8n7c(N=C%10c7c%11cccc7)c7ccccc87)c7ccccc97)c7ccccc%127)n7c8=Nc9[n]6c(=Nc6n5c(N=c5[n]4c(N=c7c4c8cccc4)c4ccccc54)c4ccccc64)c4ccccc94)[n]4c5N=c6n3c(=Nc3[n]2c(=Nc2n1c(N=C4c1c5cccc1)c1ccccc21)c1ccccc31)c1ccccc61)C)(C)(C)C.Cc1ccccc1 |
| 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 | 13.6979 ± 0.0009 Å |
| b | 26.0454 ± 0.0018 Å |
| c | 36.932 ± 0.003 Å |
| α | 90° |
| β | 94.737 ± 0.003° |
| γ | 90° |
| Cell volume | 13131.1 ± 1.6 Å3 |
| Cell temperature | 100 ± 1 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1 |
| Residual factor for significantly intense reflections | 0.0681 |
| Weighted residual factors for significantly intense reflections | 0.1558 |
| Weighted residual factors for all reflections included in the refinement | 0.1706 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 192777 (current) | 2017-03-02 | cod/ Correcting misspelt data item names by using the 'cod_correct_tags' script and the replacement file 'data/replacement-values/replacement_tags.lst' from the 'cod-tools' repository (rev. 5000). The correction was mainly focused on removing misspelt versions of the '_symmetry_Int_Tables' and '_space_group_IT_number' data items. |
1501704.cif |
| 176729 | 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. |
1501704.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501704.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501704.cif |
| 35053 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501701, 1501702, 1501703, 1501704 via cif-deposit CGI script. |
1501704.cif |
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Users of the data should acknowledge the original authors of the
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