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Information card for entry 4506957
Preview
Coordinates | 4506957.cif |
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Original paper (by DOI) | HTML |
External links | ChemSpider |
Common name | 3,8-bis-perfluorobuytl-1,10-phenanthroline |
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Formula | C21 H7 Cl3 F18 N2 |
Calculated formula | C21 H7 Cl3 F18 N2 |
SMILES | ClC(Cl)Cl.FC(F)(C(F)(F)C(F)(F)F)C(F)(F)c1cnc2c(ccc3cc(cnc23)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c1 |
Title of publication | Strengthening π‒π Interactions While Suppressing Csp2‒H···π (T-Shaped) Interactions via Perfluoroalkylation: A Crystallographic and Computational Study That Supports the Beneficial Formation of 1-D π‒π Stacked Aromatic Materials |
Authors of publication | Sun, Haoran; Tottempudi, Usha K.; Mottishaw, Jeffery D.; Basa, Prem N.; Putta, Anjaneyulu; Sykes, Andrew G. |
Journal of publication | Crystal Growth & Design |
Year of publication | 2012 |
Journal volume | 12 |
Journal issue | 11 |
Pages of publication | 5655 |
a | 10.0692 ± 0.0019 Å |
b | 10.54 ± 0.002 Å |
c | 23.903 ± 0.005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2536.8 ± 0.9 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0566 |
Residual factor for significantly intense reflections | 0.054 |
Weighted residual factors for significantly intense reflections | 0.1406 |
Weighted residual factors for all reflections included in the refinement | 0.1441 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.081 |
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/4506957.html
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structural data.