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Information card for entry 7015787
Preview
Coordinates | 7015787.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H33.5 Cu4 I4 N8.5 Se4 |
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Calculated formula | C20 H32 Cu4 I4 N8 Se4 |
SMILES | C1(N(C)C=CN1C)=[Se]1[Cu]234[I]5[Cu]1(I)[Se](=C1N(C)C=CN1C)[Cu]125[I]3[Cu](I)([Se]4=C2N(C)C=CN2C)[Se]1=C1N(C)C=CN1C |
Title of publication | Synthesis, characterization, and DFT studies of thione and selone Cu(I) complexes with variable coordination geometries. |
Authors of publication | Kimani, Martin M.; Bayse, Craig A.; Brumaghim, Julia L. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2011 |
Journal volume | 40 |
Journal issue | 14 |
Pages of publication | 3711 - 3723 |
a | 18.802 ± 0.004 Å |
b | 12.883 ± 0.003 Å |
c | 8.48 ± 0.0017 Å |
α | 90° |
β | 95.07 ± 0.03° |
γ | 90° |
Cell volume | 2046 ± 0.8 Å3 |
Cell temperature | 168.15 K |
Ambient diffraction temperature | 168.15 K |
Number of distinct elements | 6 |
Space group number | 12 |
Hermann-Mauguin space group symbol | C 1 2/m 1 |
Hall space group symbol | -C 2y |
Residual factor for all reflections | 0.0425 |
Residual factor for significantly intense reflections | 0.0341 |
Weighted residual factors for significantly intense reflections | 0.0778 |
Weighted residual factors for all reflections included in the refinement | 0.0818 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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