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Information card for entry 1502987
Preview
| Coordinates | 1502987.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H40 Mo2 N4 O8 S8 |
|---|---|
| Calculated formula | C52 H40 Mo2 N4 O8 S8 |
| SMILES | [Mo]1([n]2ccc(cc2)C(=C2SC(=C(S2)C)C)C(c2cc[n]([Mo]([n]3ccc(cc3)C(=C3SC(=C(S3)C)C)C(c3cc[n]1cc3)=C1SC(=C(S1)C)C)(C#[O])(C#[O])(C#[O])C#[O])cc2)=C1SC(=C(S1)C)C)(C#[O])(C#[O])(C#[O])C#[O] |
| Title of publication | Pyridyldithiafulvenes as precursors of coordination-driven self-assembled redox active macrocycle. |
| Authors of publication | Gontier, Elodie; Bellec, Nathalie; Brignou, Pierre; Gohier, Arnaud; Guerro, Michel; Roisnel, Thierry; Lorcy, Dominique |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 10 |
| Pages of publication | 2386 - 2389 |
| a | 18.067 ± 0.004 Å |
| b | 19.602 ± 0.004 Å |
| c | 24.107 ± 0.004 Å |
| α | 90° |
| β | 105.061 ± 0.005° |
| γ | 90° |
| Cell volume | 8244 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0909 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.1244 |
| Weighted residual factors for all reflections included in the refinement | 0.1363 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.922 |
| Diffraction radiation probe | x-ray |
| 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. |
1502987.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502987.cif |
| 36920 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1502983, 1502984, 1502985, 1502986, 1502987 via cif-deposit CGI script. |
1502987.cif |
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