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Information card for entry 4511646
Preview
| Coordinates | 4511646.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H38 N30 Na6 O19 W2 |
|---|---|
| Calculated formula | C44 H36 N30 Na6 O19 W2 |
| SMILES | C(#N)[W](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N.O.c1cn(=O)ccn1=O.c1cn(ccn1=O)=O.[Na+].O=n1ccn(=O)cc1.[Na+].O=n1ccn(=O)cc1.O=n1ccn(cc1)=O.[Na+].O.[Na+].N#C[W](C#N)(C#N)(C#N)(C#N)(C#N)(C#N)C#N.O.[Na+].O.O.[Na+].O=n1ccn(=O)cc1.O=n1ccn(=O)cc1.O |
| Title of publication | Role of Pyrazine-N,N′-dioxide in [W(CN)8]n−-Based Hybrid Networks: Anion−π Interactions |
| Authors of publication | Podgajny, Robert; Pinkowicz, Dawid; Czarnecki, Bernard; Kozieł, Marcin; Chorąży, Szymon; Wis, Magdalena; Nitek, Wojciech; Rams, Michał; Sieklucka, Barbara |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 8 |
| Pages of publication | 4030 |
| a | 9.55 ± 0.005 Å |
| b | 11.309 ± 0.005 Å |
| c | 16.008 ± 0.005 Å |
| α | 85.285 ± 0.005° |
| β | 88.604 ± 0.005° |
| γ | 65.217 ± 0.005° |
| Cell volume | 1564.2 ± 1.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.029 |
| Weighted residual factors for significantly intense reflections | 0.074 |
| Weighted residual factors for all reflections included in the refinement | 0.0763 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179663 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/16. |
4511646.cif |
| 122825 | 2014-09-06 | cif/ Updating files of 4511646, 4511647, 4511648, 4511649 Original log message: Adding full bibliography for 4511646--4511649.cif. |
4511646.cif |
| 120485 | 2014-07-17 | cif/ Adding structures of 4511646, 4511647, 4511648, 4511649 via cif-deposit CGI script. |
4511646.cif |
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Users of the data should acknowledge the original authors of the
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