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Information card for entry 4302845
Preview
| Coordinates | 4302845.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | PPN S3N3 |
|---|---|
| Formula | C37 H34 N4 O P2 S3 |
| Calculated formula | C37 H34 N4 O P2 S3 |
| SMILES | N1=S=NS[N-]S1.N(=P(c1ccccc1)(c1ccccc1)c1ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.OC |
| Title of publication | Electrochemical and Electronic Structure Investigations of the [S3N3]. Radical and Kinetic Modeling of the [S4N4]n/[S3N3]n (n= 0, -1) Interconversion |
| Authors of publication | René T. Boeré; Tristram Chivers; Tracey L. Roemmele; Heikki M. Tuononen |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 7294 - 7306 |
| a | 15.547 ± 0.0008 Å |
| b | 15.9857 ± 0.0008 Å |
| c | 14.6976 ± 0.0007 Å |
| α | 90° |
| β | 109.363 ± 0.001° |
| γ | 90° |
| Cell volume | 3446.2 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Ambient diffracton pressure | 101 kPa |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0475 |
| Residual factor for significantly intense reflections | 0.0421 |
| Weighted residual factors for significantly intense reflections | 0.1075 |
| Weighted residual factors for all reflections included in the refinement | 0.1118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| 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 |
|---|---|---|---|
| 201982 (current) | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4302845.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4302845.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4302845.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4302845.cif |
| 5312 | 2011-01-03 | cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version. |
4302845.cif |
| 1125 | 2010-04-25 | cif/4/ Adding CIFs for the Inorg-Chem-2009_11-24 deposition. |
4302845.cif |
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