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Information card for entry 1568820
Preview
Coordinates | 1568820.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H13 N O |
---|---|
Calculated formula | C13 H13 N O |
Title of publication | Exploring relationships between chemical structure and molecular conductance: from α,ω-functionalised oligoynes to molecular circuits. |
Authors of publication | Gorenskaia, Elena; Potter, Jarred; Korb, Marcus; Lambert, Colin; Low, Paul J. |
Journal of publication | Nanoscale |
Year of publication | 2023 |
Journal volume | 15 |
Journal issue | 25 |
Pages of publication | 10573 - 10583 |
a | 16.2725 ± 0.0002 Å |
b | 5.9701 ± 0.0001 Å |
c | 23.8665 ± 0.0003 Å |
α | 90° |
β | 103.114 ± 0.001° |
γ | 90° |
Cell volume | 2258.13 ± 0.06 Å3 |
Cell temperature | 100.01 ± 0.1 K |
Ambient diffraction temperature | 100.01 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | I 1 2/a 1 |
Hall space group symbol | -I 2ya |
Residual factor for all reflections | 0.036 |
Residual factor for significantly intense reflections | 0.0342 |
Weighted residual factors for significantly intense reflections | 0.0906 |
Weighted residual factors for all reflections included in the refinement | 0.092 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/1568820.html
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Users of the data should acknowledge the original authors of the
structural data.