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Information card for entry 1502128
Preview
| Coordinates | 1502128.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C29 H24 N3 O2.5 |
|---|---|
| Calculated formula | C29 H24 N3 O2.5 |
| SMILES | c1cccc(c2cc(cc(c3ccccn3)n2)/C=C/c2ccccc2)n1.c1(cc(ccc1)O)O.O |
| Title of publication | Resorcinol-templated synthesis of a cofacial terpyridine in crystalline π-stacked columns. |
| Authors of publication | Dutta, Saikat; Bučar, Dejan-Krešimir; MacGillivray, Leonard R. |
| Journal of publication | Organic letters |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 2260 - 2262 |
| a | 25.06 ± 0.003 Å |
| b | 8.2435 ± 0.0009 Å |
| c | 23.26 ± 0.003 Å |
| α | 90° |
| β | 91.409 ± 0.005° |
| γ | 90° |
| Cell volume | 4803.6 ± 1 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1903 |
| Residual factor for significantly intense reflections | 0.0678 |
| Weighted residual factors for significantly intense reflections | 0.1355 |
| Weighted residual factors for all reflections included in the refinement | 0.163 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.939 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214153 (current) | 2019-03-18 | cif/1 Fixing Z values and formulae |
1502128.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. |
1502128.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502128.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502128.cif |
| 35446 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502128 via cif-deposit CGI script. |
1502128.cif |
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Users of the data should acknowledge the original authors of the
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