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Information card for entry 4026577
Preview
Coordinates | 4026577.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C44 H40 Cl3 F6 N2 P |
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Calculated formula | C44 H40 Cl3 F6 N2 P |
SMILES | [N+]1(=CN([C@H]([C@@H]1c1ccccc1)c1ccccc1)c1ccccc1[C@@H](c1ccccc1)C)c1ccccc1[C@@H](c1ccccc1)C.[P](F)(F)(F)(F)(F)[F-].ClC(Cl)Cl |
Title of publication | Design and Synthesis of C2-Symmetric N-Heterocyclic Carbene Precursors and Metal Carbenoids |
Authors of publication | Abigail Albright; Daniel Eddings; Regina Black; Christopher J. Welch; Nikolay N. Gerasimchuk; Robert E. Gawley |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 7341 - 7351 |
a | 9.7329 ± 0.0001 Å |
b | 21.7097 ± 0.0003 Å |
c | 9.7718 ± 0.0001 Å |
α | 90° |
β | 94.5024 ± 0.0011° |
γ | 90° |
Cell volume | 2058.39 ± 0.04 Å3 |
Cell temperature | 123 K |
Ambient diffraction temperature | 123 K |
Number of distinct elements | 6 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0507 |
Residual factor for significantly intense reflections | 0.0433 |
Weighted residual factors for significantly intense reflections | 0.1054 |
Weighted residual factors for all reflections included in the refinement | 0.1101 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4026577.html
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