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Information card for entry 4117035
Preview
Coordinates | 4117035.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 1,2,3,5,7-Pentanitrocubane |
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Formula | C8 H3 N5 O10 |
Calculated formula | C8 H3 N5 O10 |
SMILES | C12(N(=O)=O)C3(N(=O)=O)C4(N(=O)=O)C5C3(N(=O)=O)C1C5(N(=O)=O)C24 |
Title of publication | Synthesis and Chemistry of 1,3,5,7-Tetranitrocubane Including Measurement of Its Acidity, Formation of o-Nitro Anions, and the First Preparations of Pentanitrocubane and Hexanitrocubane 1 |
Authors of publication | Kirill A. Lukin; Jianchang Li; Philip E. Eaton; Nobuhiro Kanomata; Jürgen Hain; Eric Punzalan; Richard Gilardi |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 1997 |
Journal volume | 119 |
Pages of publication | 9591 - 9602 |
a | 6.637 ± 0.003 Å |
b | 23.275 ± 0.014 Å |
c | 7.86 ± 0.005 Å |
α | 90° |
β | 113.21 ± 0.05° |
γ | 90° |
Cell volume | 1115.9 ± 1.2 Å3 |
Cell temperature | 294 ± 2 K |
Ambient diffraction temperature | 294 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1136 |
Residual factor for significantly intense reflections | 0.0668 |
Weighted residual factors for all reflections | 0.2497 |
Weighted residual factors for significantly intense reflections | 0.1647 |
Goodness-of-fit parameter for all reflections | 1.109 |
Goodness-of-fit parameter for significantly intense reflections | 1.1 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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