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Information card for entry 4107901
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Coordinates | 4107901.cif |
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Original paper (by DOI) | HTML |
Common name | (1,4-tfib).(pipe)2 |
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Chemical name | 1,4-diiodotetrafluorobenzene-piperidine 1/2 |
Formula | C16 H22 F4 I2 N2 |
Calculated formula | C16 H22 F4 I2 N2 |
SMILES | c1(c(I)c(c(c(c1F)I)F)F)F.C1CCCCN1.C1CCCCN1 |
Title of publication | A Stepwise Mechanism for the Mechanochemical Synthesis of Halogen-Bonded Cocrystal Architectures |
Authors of publication | Dominik Cinčić; Tomislav Friščić; William Jones |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2008 |
Journal volume | 130 |
Pages of publication | 7524 - 7525 |
a | 5.2892 ± 0.0001 Å |
b | 6.0639 ± 0.0001 Å |
c | 15.3113 ± 0.0003 Å |
α | 99.382 ± 0.001° |
β | 95.93 ± 0.001° |
γ | 99.454 ± 0.001° |
Cell volume | 473.643 ± 0.015 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0383 |
Residual factor for significantly intense reflections | 0.0355 |
Weighted residual factors for significantly intense reflections | 0.0957 |
Weighted residual factors for all reflections included in the refinement | 0.0977 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.213 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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