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Information card for entry 2018639
Preview
Coordinates | 2018639.cif |
---|---|
Structure factors | 2018639.hkl |
Original IUCr paper | HTML |
Chemical name | Dichlorido{2-[(3,5-diphenyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methyl]pyridine-κ<i>N</i>}palladium(II) |
---|---|
Formula | C21 H17 Cl2 N3 Pd |
Calculated formula | C21 H17 Cl2 N3 Pd |
SMILES | [Pd]1(Cl)(Cl)[n]2ccccc2Cn2[n]1c(cc2c1ccccc1)c1ccccc1 |
Title of publication | Dichlorido{2-[(3,5-diphenyl-1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)methyl]pyridine-κ<i>N</i>}palladium(II) |
Authors of publication | Spencer, Lara C.; Guzei, Ilia A.; Segapelo, Tebogo V.; Darkwa, James |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 11 |
Pages of publication | m317 - m319 |
a | 12.1226 ± 0.001 Å |
b | 14.6299 ± 0.0012 Å |
c | 12.258 ± 0.001 Å |
α | 90° |
β | 116.862 ± 0.001° |
γ | 90° |
Cell volume | 1939.4 ± 0.3 Å3 |
Cell temperature | 105 ± 2 K |
Ambient diffraction temperature | 105 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0188 |
Residual factor for significantly intense reflections | 0.018 |
Weighted residual factors for significantly intense reflections | 0.0494 |
Weighted residual factors for all reflections included in the refinement | 0.0501 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | Mo-Kα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
211395 (current) | 2018-10-11 | cif/2/01/86/ Correcting the _chemical_name_systematic data item value in entry 2018639 by replacing the '<\i>' tag with the '</i>' tag. |
2018639.cif 2018639.hkl |
180855 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/86. |
2018639.cif 2018639.hkl |
176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018639.cif 2018639.hkl |
125873 | 2014-10-25 | cod/ (saulius@koala.ibt.lt) Adding DOIs to 1887 Acta Cryst. CIFs, their DOIs fetched using ACCE codes. |
2018639.cif 2018639.hkl |
88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2018639.cif 2018639.hkl |
74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2018639.cif 2018639.hkl |
69993 | 2012-12-21 | cif/ Adding structures of 2018639 via cif-deposit CGI script. |
2018639.cif |
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Users of the data should acknowledge the original authors of the
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