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Information card for entry 7027195
Preview
Coordinates | 7027195.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | Bis[2,6-bis-(3-tert-butylpyrazol-1-yl)pyridine]dicopper(I) dihexafluorophosphate |
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Formula | C38 H50 Cu2 F12 N10 P2 |
Calculated formula | C38 H50 Cu2 F12 N10 P2 |
SMILES | [P](F)(F)(F)(F)(F)[F-].[Cu]12[n]3c(n4ccc(C(C)(C)C)[n]4[Cu]4[n]5c(n6ccc(C(C)(C)C)[n]26)cccc5n2ccc(C(C)(C)C)[n]42)cccc3n2[n]1c(cc2)C(C)(C)C.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | Structural variations in dicopper(I) double helicate complexes |
Authors of publication | Solanki, Nayan K.; Wheatley, Andrew E. H.; Radojevic, Sanja; McPartlin, Mary; Halcrow, Malcolm A. |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 1999 |
Journal issue | 4 |
Pages of publication | 521 |
a | 20.732 ± 0.005 Å |
b | 12.235 ± 0.002 Å |
c | 9.238 ± 0.005 Å |
α | 90° |
β | 95.35 ± 0.02° |
γ | 90° |
Cell volume | 2333.1 ± 1.4 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 6 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0653 |
Residual factor for significantly intense reflections | 0.0498 |
Weighted residual factors for all reflections | 0.1321 |
Weighted residual factors for significantly intense reflections | 0.1217 |
Goodness-of-fit parameter for all reflections | 1.055 |
Goodness-of-fit parameter for significantly intense reflections | 1.081 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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Users of the data should acknowledge the original authors of the
structural data.