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Information card for entry 4114170
Preview
Coordinates | 4114170.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Tetrapropylammoniumbromide Carbon Tetrabromide Molecular Complex 1 : 1 |
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Formula | C13 H28 Br5 N |
Calculated formula | C13 H28 Br5 N |
SMILES | C(Br)(Br)(Br)Br.[Br-].[N+](CCC)(CCC)(CCC)CCC |
Title of publication | The Charge-Transfer Motif in Crystal Engineering. Self-Assembly of Acentric (Diamondoid) Networks from Halide Salts and Carbon Tetrabromide as Electron-Donor/Acceptor Synthons |
Authors of publication | Sergey V. Lindeman; Jürgen Hecht; Jay K. Kochi |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 11597 - 11606 |
a | 8.4857 ± 0.0001 Å |
b | 18.7993 ± 0.0003 Å |
c | 13.0299 ± 0.0003 Å |
α | 90° |
β | 99.992 ± 0.001° |
γ | 90° |
Cell volume | 2047.07 ± 0.06 Å3 |
Cell temperature | 123 ± 2 K |
Ambient diffraction temperature | 123 ± 2 K |
Number of distinct elements | 4 |
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 | 0.087 |
Residual factor for significantly intense reflections | 0.0459 |
Weighted residual factors for all reflections | 0.0894 |
Weighted residual factors for significantly intense reflections | 0.0747 |
Goodness-of-fit parameter for all reflections | 1.134 |
Goodness-of-fit parameter for significantly intense reflections | 1.146 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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