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Information card for entry 4082529
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Coordinates | 4082529.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H27 Br N2 |
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Calculated formula | C25 H27 Br N2 |
SMILES | [Br-].n1(c[n+](CCCC)c2c1c1cccc3ccc4c(c13)c2ccc4)CCCC |
Title of publication | A Pyrene-Based N-Heterocyclic Carbene: Study of Its Coordination Chemistry and Stereoelectronic Properties |
Authors of publication | Valdés, Hugo; Poyatos, Macarena; Peris, Eduardo |
Journal of publication | Organometallics |
Year of publication | 2014 |
Journal volume | 33 |
Journal issue | 1 |
Pages of publication | 394 |
a | 8.2162 ± 0.0003 Å |
b | 12.5197 ± 0.0004 Å |
c | 19.5121 ± 0.0008 Å |
α | 90° |
β | 93.037 ± 0.004° |
γ | 90° |
Cell volume | 2004.28 ± 0.13 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0765 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.1311 |
Weighted residual factors for all reflections included in the refinement | 0.1459 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
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/4082529.html
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Users of the data should acknowledge the original authors of the
structural data.