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Information card for entry 1514324
Preview
| Coordinates | 1514324.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C6 H9 N5 O2 |
|---|---|
| Calculated formula | C6 H9 N5 O2 |
| SMILES | n1(c[n+](cc1)C)C.N#CN=N([O-])=O |
| Title of publication | Evaluating Ionic Liquids as Hypergolic Fuels: Exploring Reactivity from Molecular Structure |
| Authors of publication | McCrary, Parker D.; Chatel, Gregory; Alaniz, Spencer A.; Cojocaru, O. Andreea; Beasley, Preston A.; Flores, Luis A.; Kelley, Steven P.; Barber, Patrick S.; Rogers, Robin D. |
| Journal of publication | Energy & Fuels |
| Year of publication | 2014 |
| Journal volume | 28 |
| Journal issue | 5 |
| Pages of publication | 3460 |
| a | 7.268 ± 0.0005 Å |
| b | 7.3848 ± 0.0005 Å |
| c | 9.2509 ± 0.0006 Å |
| α | 88.28 ± 0.004° |
| β | 74.55 ± 0.004° |
| γ | 64.429 ± 0.004° |
| Cell volume | 429.64 ± 0.05 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0714 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.1153 |
| Weighted residual factors for all reflections included in the refinement | 0.132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1514324.cif |
| 176729 | 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. |
1514324.cif |
| 115671 | 2014-06-05 | cif/ Updating files of 1514323, 1514324, 1514325, 1514326, 1514327 Original log message: Adding full bibliography for 1514323--1514327.cif. |
1514324.cif |
| 109360 | 2014-04-11 | cif/ Adding structures of 1514323, 1514324, 1514325, 1514326, 1514327 via cif-deposit CGI script. |
1514324.cif |
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Users of the data should acknowledge the original authors of the
structural data.