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Information card for entry 1564916
Preview
Coordinates | 1564916.cif |
---|---|
Structure factors | 1564916.hkl |
Original IUCr paper | HTML |
Chemical name | Dimethyl 4,5-dichlorophthalate |
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Formula | C10 H8 Cl2 O4 |
Calculated formula | C10 H8 Cl2 O4 |
SMILES | Clc1cc(c(cc1Cl)C(=O)OC)C(=O)OC |
Title of publication | Dimethyl 4,5-dichlorophthalate |
Authors of publication | Hickstein, Daniel D.; Reinheimer, Eric W.; Johnson, Adam R.; O'Leary, Daniel J. |
Journal of publication | IUCrData |
Year of publication | 2021 |
Journal volume | 6 |
Journal issue | 10 |
Pages of publication | x211043 |
a | 7.0204 ± 0.0006 Å |
b | 7.7661 ± 0.0006 Å |
c | 10.5392 ± 0.0008 Å |
α | 97.733 ± 0.001° |
β | 109.293 ± 0.001° |
γ | 90.217 ± 0.001° |
Cell volume | 536.69 ± 0.07 Å3 |
Cell temperature | 173.15 K |
Ambient diffraction temperature | 173.15 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0274 |
Residual factor for significantly intense reflections | 0.0256 |
Weighted residual factors for significantly intense reflections | 0.0716 |
Weighted residual factors for all reflections included in the refinement | 0.0731 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
269944 (current) | 2021-10-14 | cif/ hkl/ Adding structures of 1564916 via cif-deposit CGI script. |
1564916.cif 1564916.hkl |
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Users of the data should acknowledge the original authors of the
structural data.