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Information card for entry 4123519
Preview
Coordinates | 4123519.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H50 I2 N2 P2 |
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Calculated formula | C48 H50 I2 N2 P2 |
SMILES | c1(c(cccc1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)N1P(I)N(c2c(cccc2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)P1I |
Title of publication | Cyclo-Pnicta-triazanes: Biradicaloids - or Zwitterions? |
Authors of publication | Hinz, Alexander; Schulz, Axel; Villinger, Alexander; Wolter, Jan-Martin |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2015 |
Pages of publication | 150316134803000 |
a | 12.8176 ± 0.0006 Å |
b | 15.0569 ± 0.0007 Å |
c | 22.1137 ± 0.0011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4267.8 ± 0.4 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 5 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.1206 |
Residual factor for significantly intense reflections | 0.0488 |
Weighted residual factors for significantly intense reflections | 0.0871 |
Weighted residual factors for all reflections included in the refinement | 0.1148 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.011 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4123519.html
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