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Information card for entry 4081871
Preview
Coordinates | 4081871.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H42 N2 O4 |
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Calculated formula | C42 H42 N2 O4 |
SMILES | c12ccc3c(c4c(cc3)ccc(c3ccc(cc3)OCCCCCCOc3cccc(c3)OCCCCCCOc3ccc1cc3)n4)n2 |
Title of publication | A Metal-Capped Conjugated Polyyne Threaded through a Phenanthroline-Based Macrocycle. Probing beyond the Mechanical Bond to Interactions in Interlocked Molecular Architectures |
Authors of publication | Sahnoune, Hiba; Baranov Zuzana; Bhuvanesh, Nattamai; Gladysz, John A.; Halet, Jean-François |
Journal of publication | Organometallics |
Year of publication | 2013 |
Journal volume | 32 |
Journal issue | 21 |
Pages of publication | 6360 |
a | 10.8861 ± 0.0009 Å |
b | 15.6003 ± 0.0014 Å |
c | 11.16 ± 0.001 Å |
α | 90° |
β | 112.189 ± 0.004° |
γ | 90° |
Cell volume | 1754.9 ± 0.3 Å3 |
Cell temperature | 110 ± 2 K |
Ambient diffraction temperature | 110 ± 2 K |
Number of distinct elements | 4 |
Space group number | 7 |
Hermann-Mauguin space group symbol | P 1 n 1 |
Hall space group symbol | P -2yac |
Residual factor for all reflections | 0.0459 |
Residual factor for significantly intense reflections | 0.0364 |
Weighted residual factors for significantly intense reflections | 0.0832 |
Weighted residual factors for all reflections included in the refinement | 0.09 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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