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Information card for entry 4511906
Preview
Coordinates | 4511906.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C35 H35 Cl F N O8 |
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Calculated formula | C35 H35 Cl F N O8 |
SMILES | C1C[NH+](CCCC(=O)c2ccc(F)cc2)CCC1(O)c1ccc(Cl)cc1.O=C(O)c1c(O)cccc1.[O-]C(=O)c1c(O)cccc1 |
Title of publication | Stable Crystalline Salts of Haloperidol: A Highly Water-Soluble Mesylate Salt |
Authors of publication | Rajput, Lalit |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 10 |
Pages of publication | 5196 |
a | 36.09 ± 0.02 Å |
b | 8.178 ± 0.004 Å |
c | 11.344 ± 0.006 Å |
α | 90° |
β | 107.542 ± 0.011° |
γ | 90° |
Cell volume | 3192 ± 3 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 6 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0518 |
Residual factor for significantly intense reflections | 0.0446 |
Weighted residual factors for significantly intense reflections | 0.1187 |
Weighted residual factors for all reflections included in the refinement | 0.1422 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179666 (current) | 2016-03-24 | cif/4/51/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/51/19. |
4511906.cif |
124629 | 2014-10-06 | cif/ Updating files of 4511904, 4511905, 4511906, 4511907, 4511908, 4511909, 4511910, 4511911, 4511912, 4511913 Original log message: Adding full bibliography for 4511904--4511913.cif. |
4511906.cif |
123211 | 2014-09-07 | cif/ Adding structures of 4511904, 4511905, 4511906, 4511907, 4511908, 4511909, 4511910, 4511911, 4511912, 4511913 via cif-deposit CGI script. |
4511906.cif |
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Users of the data should acknowledge the original authors of the
structural data.