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Information card for entry 1542855
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Coordinates | 1542855.cif |
---|---|
Original IUCr paper | HTML |
Formula | C12 H8 Cl5 N O |
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Calculated formula | C12 H8 Cl5 N O |
SMILES | c1(c(c(c(cc1)Cl)Cl)Cl)O.c1(cc(cc(c1)Cl)Cl)N |
Title of publication | Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals |
Authors of publication | Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R. |
Journal of publication | IUCrJ |
Year of publication | 2014 |
Journal volume | 1 |
Journal issue | 4 |
Pages of publication | 228 - 239 |
a | 7.1441 ± 0.0008 Å |
b | 9.3027 ± 0.001 Å |
c | 11.8726 ± 0.0013 Å |
α | 77.966 ± 0.005° |
β | 74.889 ± 0.005° |
γ | 77.979 ± 0.005° |
Cell volume | 735.06 ± 0.14 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 ± 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 | 0.0417 |
Residual factor for significantly intense reflections | 0.0371 |
Weighted residual factors for significantly intense reflections | 0.0964 |
Weighted residual factors for all reflections included in the refinement | 0.0992 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
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/1542855.html
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Users of the data should acknowledge the original authors of the
structural data.