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Information card for entry 7212683
Preview
Coordinates | 7212683.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H8 F5 N |
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Calculated formula | C13 H8 F5 N |
SMILES | Fc1c(CNc2ccccc2)c(F)c(F)c(F)c1F |
Title of publication | Weak non-covalent interactions control the relative molecular orientation in the crystals of N-pentafluorobenzyl aniline derivatives |
Authors of publication | Albrecht, Markus; Müller, Michael; Valkonen, Arto; Rissanen, Kari |
Journal of publication | CrystEngComm |
Year of publication | 2010 |
Journal volume | 12 |
Journal issue | 11 |
Pages of publication | 3698 |
a | 7.5435 ± 0.0005 Å |
b | 12.3178 ± 0.0007 Å |
c | 12.6712 ± 0.0008 Å |
α | 98.008 ± 0.005° |
β | 98.363 ± 0.004° |
γ | 97.634 ± 0.004° |
Cell volume | 1139.35 ± 0.13 Å3 |
Cell temperature | 123 ± 0.1 K |
Ambient diffraction temperature | 123 ± 0.1 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1389 |
Residual factor for significantly intense reflections | 0.07 |
Weighted residual factors for significantly intense reflections | 0.1142 |
Weighted residual factors for all reflections included in the refinement | 0.1417 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7212683.html
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