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Information card for entry 7045654
Preview
Coordinates | 7045654.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C62 H50 Cl N O2 P4 Ru |
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Calculated formula | C62 H50 Cl N O2 P4 Ru |
SMILES | [Ru]12(Cl)([P](c3ccccc3)(c3ccccc3)C[P]1(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)C#Cc1ccc(N(=O)=O)c2ccccc12 |
Title of publication | Quadratic and cubic hyperpolarizabilities of nitro-phenyl/-naphthalenyl/-anthracenyl alkynyl complexes. |
Authors of publication | Du, Jun; Kodikara, Mahesh S.; Moxey, Graeme J.; Morshedi, Mahbod; Barlow, Adam; Quintana, Cristóbal; Wang, Genmiao; Stranger, Robert; Zhang, Chi; Cifuentes, Marie P.; Humphrey, Mark G. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2018 |
Journal volume | 47 |
Journal issue | 13 |
Pages of publication | 4560 - 4571 |
a | 16.49656 ± 0.00016 Å |
b | 16.69422 ± 0.00014 Å |
c | 18.18356 ± 0.00014 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5007.7 ± 0.07 Å3 |
Cell temperature | 150 ± 0.1 K |
Ambient diffraction temperature | 150 ± 0.1 K |
Number of distinct elements | 7 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0354 |
Residual factor for significantly intense reflections | 0.0295 |
Weighted residual factors for significantly intense reflections | 0.0664 |
Weighted residual factors for all reflections included in the refinement | 0.0705 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
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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