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Information card for entry 7229088
Preview
Coordinates | 7229088.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | bis(2-(Adamantan-1-yliminomethyl)-6-methoxy-phenol)(14-diiodotetrafluorobenzene) |
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Chemical name | bis(2-(Adamantan-1-yliminomethyl)-6-methoxy-phenol)(14-diiodotetrafluorobenzene) |
Formula | C42 H46 F4 I2 N2 O4 |
Calculated formula | C42 H46 F4 I2 N2 O4 |
SMILES | c1(c(OC)cccc1/C=N/C12CC3CC(C1)CC(C2)C3)O.Fc1c(I)c(F)c(F)c(I)c1F.c1(c(cccc1/C=N/C12CC3CC(C1)CC(C2)C3)OC)O |
Title of publication | The halogen bonding proclivity of the ortho-methoxy‒hydroxy group in cocrystals of o-vanillin imines and diiodotetrafluoro-benzenes |
Authors of publication | Zbačnik, Marija; Pajski, Matea; Stilinović, Vladimir; Vitković, Matea; Cinčić, Dominik |
Journal of publication | CrystEngComm |
Year of publication | 2017 |
a | 9.226 ± 0.0004 Å |
b | 10.0931 ± 0.0004 Å |
c | 12.4702 ± 0.0004 Å |
α | 95.431 ± 0.003° |
β | 95.804 ± 0.003° |
γ | 116.039 ± 0.004° |
Cell volume | 1025.36 ± 0.08 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0687 |
Residual factor for significantly intense reflections | 0.0549 |
Weighted residual factors for significantly intense reflections | 0.1534 |
Weighted residual factors for all reflections included in the refinement | 0.1586 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.993 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/7229088.html
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Users of the data should acknowledge the original authors of the
structural data.