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Information card for entry 7218668
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Coordinates | 7218668.cif |
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Original paper (by DOI) | HTML |
Chemical name | 1,4-Diazabicyclo(2.2.2)octane tetrafluoro-1,4-diiodobenzene |
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Formula | C12 H12 F4 I2 N2 |
Calculated formula | C12 H12 F4 I2 N2 |
SMILES | Ic1c(F)c(F)c(I)c(F)c1F.N12CCN(CC1)CC2 |
Title of publication | Directed synthesis of a halogen-bonded open porphyrin network |
Authors of publication | Syssa-Magalé, Jean-Laurent; Boubekeur, Kamal; Leroy, Jacques; Chamoreau, Lise-Marie; Fave, Claire; Schöllhorn, Bernd |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 45 |
Pages of publication | 10380 |
a | 6.8359 ± 0.0004 Å |
b | 10.9401 ± 0.0006 Å |
c | 11.4732 ± 0.0007 Å |
α | 107.204 ± 0.005° |
β | 92.82 ± 0.006° |
γ | 105.33 ± 0.004° |
Cell volume | 782.88 ± 0.09 Å3 |
Cell temperature | 250 ± 2 K |
Ambient diffraction temperature | 250 ± 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 | 0.068 |
Residual factor for significantly intense reflections | 0.0337 |
Weighted residual factors for significantly intense reflections | 0.0667 |
Weighted residual factors for all reflections included in the refinement | 0.0756 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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