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Information card for entry 4313989
Preview
Coordinates | 4313989.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2,9-Bis-[2-(3,5-dimethyl-pyrazol-1-ylmethyl)-phenyl]-1,10-phenanthroline- copper(I) hexafluorophosphate |
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Formula | C36 H32 Cu F6 N6 P |
Calculated formula | C36 H32 Cu F6 N6 P |
SMILES | [Cu]123[n]4c(ccc5ccc6ccc([n]1c6c45)c1ccccc1Cn1[n]3c(cc1C)C)c1ccccc1Cn1[n]2c(cc1C)C.[P](F)(F)(F)(F)(F)[F-] |
Title of publication | X-ray Structures, Photophysical Characterization, and Computational Analysis of Geometrically Constrained Copper(I)-Phenanthroline Complexes |
Authors of publication | John Cody; Jeanette Dennisson; Joshua Gilmore; Donald G. VanDerveer; Maged M. Henary; Alan Gabrielli; C. David Sherrill; Yiyun Zhang; Chia-Pin Pan; Clemens Burda; Christoph J. Fahrni |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 4918 - 4929 |
a | 12.0457 ± 0.0018 Å |
b | 9.3115 ± 0.0014 Å |
c | 29.488 ± 0.005 Å |
α | 90° |
β | 91.961 ± 0.003° |
γ | 90° |
Cell volume | 3305.5 ± 0.9 Å3 |
Cell temperature | 198 ± 2 K |
Ambient diffraction temperature | 198 ± 2 K |
Number of distinct elements | 6 |
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 | 0.0473 |
Residual factor for significantly intense reflections | 0.0372 |
Weighted residual factors for significantly intense reflections | 0.0936 |
Weighted residual factors for all reflections included in the refinement | 0.1025 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
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.