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Information card for entry 2020847
Preview
Coordinates | 2020847.cif |
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Structure factors | 2020847.hkl |
Original IUCr paper | HTML |
Chemical name | Bis[4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole-κ^2^<i>N</i>^1^,<i>N</i>^5^]bis(tricyanomethanido-κ<i>N</i>^1^)cadmium(II) |
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Formula | C32 H20 Cd N18 |
Calculated formula | C32 H20 Cd N18 |
SMILES | [Cd]12([n]3nc(n(N)c3c3[n]1cccc3)c1ncccc1)(N=C=C(C#N)C#N)([n]1nc(n(N)c1c1[n]2cccc1)c1ncccc1)N=C=C(C#N)C#N |
Title of publication | Three zinc(II) and cadmium(II) complexes containing 4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole and polynitrile ligands: synthesis, molecular and supramolecular structures, and photoluminescence properties |
Authors of publication | Setifi, Zouaoui; Zambon, Daniel; Setifi, Fatima; El-Ghozzi, Malika; Mahiou, Rachid; Glidewell, Christopher |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | 9 |
a | 9.271 ± 0.005 Å |
b | 9.571 ± 0.005 Å |
c | 10.156 ± 0.005 Å |
α | 87.833 ± 0.005° |
β | 68.383 ± 0.005° |
γ | 88.803 ± 0.005° |
Cell volume | 837.2 ± 0.8 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 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 | 0.0306 |
Residual factor for significantly intense reflections | 0.0262 |
Weighted residual factors for significantly intense reflections | 0.0611 |
Weighted residual factors for all reflections included in the refinement | 0.0635 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
199636 (current) | 2017-08-08 | cif/ hkl/ Adding structures of 2020845, 2020846, 2020847 via cif-deposit CGI script. |
2020847.cif 2020847.hkl |
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Users of the data should acknowledge the original authors of the
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