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Information card for entry 7045655
Preview
Coordinates | 7045655.cif |
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Original paper (by DOI) | HTML |
Formula | C19 H17 N O2 Si |
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Calculated formula | C19 H17 N O2 Si |
SMILES | [Si](C#Cc1c2ccccc2c(N(=O)=O)c2ccccc12)(C)(C)C |
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 | 7.0157 ± 0.0004 Å |
b | 10.2203 ± 0.0005 Å |
c | 12.3017 ± 0.0006 Å |
α | 75.91 ± 0.004° |
β | 87.015 ± 0.004° |
γ | 85.358 ± 0.004° |
Cell volume | 852.24 ± 0.08 Å3 |
Cell temperature | 150 ± 0.1 K |
Ambient diffraction temperature | 150 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.107 |
Residual factor for significantly intense reflections | 0.095 |
Weighted residual factors for significantly intense reflections | 0.2635 |
Weighted residual factors for all reflections included in the refinement | 0.2806 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.221 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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