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Information card for entry 1501745
Preview
| Coordinates | 1501745.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C11 H8 N4 S |
|---|---|
| Calculated formula | C11 H8 N4 S |
| SMILES | c1cccc2n1S1=C(N=c3ccccn13)N=2 |
| Title of publication | Dynamic and static behaviors of N-Z-N σ(3c-4e) (Z = S, Se, and Te) interactions: atoms-in-molecules dual functional analysis with high-resolution X-ray diffraction determination of electron densities for 2-(2-pyridylimino)-2H-1,2,4-thiadiazolo[2,3-a]pyridine. |
| Authors of publication | Nakanishi, Waro; Hayashi, Satoko; Pitak, Mateusz B.; Hursthouse, Michael B.; Coles, Simon J. |
| Journal of publication | The journal of physical chemistry. A |
| Year of publication | 2011 |
| Journal volume | 115 |
| Journal issue | 42 |
| Pages of publication | 11775 - 11787 |
| a | 10.97 ± 0.002 Å |
| b | 8.986 ± 0.0018 Å |
| c | 20.881 ± 0.004 Å |
| α | 90° |
| β | 103.66 ± 0.03° |
| γ | 90° |
| Cell volume | 2000.2 ± 0.7 Å3 |
| Cell temperature | 90 ± 2 K |
| Ambient diffraction temperature | 90 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0907 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1169 |
| Weighted residual factors for all reflections included in the refinement | 0.1322 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1501745.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
1501745.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501745.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501745.cif |
| 35094 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501745 via cif-deposit CGI script. |
1501745.cif |
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