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Information card for entry 4500232
Preview
Coordinates | 4500232.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H10 Cl I N2 Pd S |
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Calculated formula | C13 H10 Cl I N2 Pd S |
SMILES | [Pd]12(c3c(N=[N]2c2ccccc2[S]1C)ccc(Cl)c3)I |
Title of publication | Link between Isostructurality, Polymorphism, and Weak Interactions in Palladacycle Crystals: Chemical Insight |
Authors of publication | Singh, Amit; Ramanan, Arunachalam; Bandyopadhyay, Debkumar |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 7 |
Pages of publication | 2743 |
a | 7.506 ± 0.002 Å |
b | 10.282 ± 0.001 Å |
c | 19.63 ± 0.03 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1515 ± 2 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 7 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.0447 |
Residual factor for significantly intense reflections | 0.0435 |
Weighted residual factors for significantly intense reflections | 0.1094 |
Weighted residual factors for all reflections included in the refinement | 0.1121 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.175 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4500232.cif |
91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4500232.cif |
34411 | 2012-02-25 | ../uploads/cif-deposit/cod/cif Adding structures of 4500225, 4500226, 4500227, 4500228, 4500229, 4500230, 4500231, 4500232, 4500233, 4500234, 4500235, 4500236, 4500237, 4500238 via cif-deposit CGI script. |
4500232.cif |
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Users of the data should acknowledge the original authors of the
structural data.