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Information card for entry 4512114
Preview
Coordinates | 4512114.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H14 Cl F N4 O S |
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Calculated formula | C21 H14 Cl F N4 O S |
Title of publication | Computational Study of the Formation of Short Centrosymmetric N‒H···S Supramolecular Synthon and Related Weak Interactions in Crystalline 1,2,4-Triazoles |
Authors of publication | Dey, Dhananjay; Mohan, T. P.; Vishalakshi, B.; Chopra, Deepak |
Journal of publication | Crystal Growth & Design |
Year of publication | 2014 |
Journal volume | 14 |
Journal issue | 11 |
Pages of publication | 5881 |
a | 9.6141 ± 0.0006 Å |
b | 9.9322 ± 0.0007 Å |
c | 22.0885 ± 0.0015 Å |
α | 91.263 ± 0.002° |
β | 91.897 ± 0.002° |
γ | 108.972 ± 0.002° |
Cell volume | 1992.3 ± 0.2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0951 |
Residual factor for significantly intense reflections | 0.0587 |
Weighted residual factors for significantly intense reflections | 0.1507 |
Weighted residual factors for all reflections included in the refinement | 0.1743 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
179668 (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 4/51/21. |
4512114.cif |
126853 | 2014-11-11 | cif/ Updating files of 4512114, 4512115, 4512116 Original log message: Adding full bibliography for 4512114--4512116.cif. |
4512114.cif |
125140 | 2014-10-09 | cif/ Adding structures of 4512114 via cif-deposit CGI script. |
4512114.cif |
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Users of the data should acknowledge the original authors of the
structural data.