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Information card for entry 4122397
Preview
Coordinates | 4122397.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Bis-phosphonium-Naphthalenediimide Mono-tetraphenylborate radical cation |
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Formula | C86 H78 B N2 O4 P2 |
Calculated formula | C86 H78 B N2 O4 P2 |
SMILES | [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.c12c(cc3c4c1c(cc(c4C(=O)N(C3=O)CCCCCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(=O)N(C2=O)CCCCCC)[P+](c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | Extraordinary stability of naphthalenediimide radical ion and its ultra-electron-deficient precursor: strategic role of the phosphonium group. |
Authors of publication | Kumar, Sharvan; Ajayakumar, M. R.; Hundal, Geeta; Mukhopadhyay, Pritam |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 34 |
Pages of publication | 12004 - 12010 |
a | 29.158 ± 0.003 Å |
b | 15.807 ± 0.0017 Å |
c | 20.093 ± 0.002 Å |
α | 90° |
β | 127.454 ± 0.003° |
γ | 90° |
Cell volume | 7351.7 ± 1.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0901 |
Residual factor for significantly intense reflections | 0.0542 |
Weighted residual factors for significantly intense reflections | 0.1239 |
Weighted residual factors for all reflections included in the refinement | 0.1383 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.933 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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