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Information card for entry 4301565
Preview
| Coordinates | 4301565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Cyclotriphosphazne |
|---|---|
| Formula | C30 H42 N3 O3 P3 |
| Calculated formula | C30 H42 N3 O3 P3 |
| SMILES | P1(Oc2c(cccc2C)C)N(P(Oc2c(cccc2C)C)N(P(Oc2c(cccc2C)C)N1CC)CC)CC |
| Title of publication | Conformational and Isomeric Preferences of Six-Membered Inorganic Heterocycles [EtNP(E)(OR)]3 (E = Lone Pair, O, S, or Se): A Synthetic, Spectroscopic, Structural, and Computational Study |
| Authors of publication | Ramaswamy Murugavel; Ganesan Prabusankar; Ashish Sharma; Raghavan B. Sunoj; Ray J. Butcher |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2009 |
| Journal volume | 48 |
| Pages of publication | 2048 - 2059 |
| a | 8.591 ± 0.0015 Å |
| b | 19.2723 ± 0.0019 Å |
| c | 20.15 ± 0.002 Å |
| α | 90° |
| β | 101.52 ± 0.01° |
| γ | 90° |
| Cell volume | 3269 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0783 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1445 |
| Weighted residual factors for all reflections included in the refinement | 0.1534 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.093 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301836 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/30/ Each referenced PubChem compound corresponds to the full crystal structure. |
4301565.cif |
| 179053 | 2016-03-22 | cif/4/30/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/30/15. |
4301565.cif |
| 120081 | 2014-07-12 | Adding DOIs to range 4/30 structures. | 4301565.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4301565.cif |
| 1054 | 2010-03-28 | cif/4/ Adding data extracted in Inorg-Chem-2009_01-10/ processing. |
4301565.cif |
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