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Information card for entry 7120232
Preview
Coordinates | 7120232.cif |
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Original paper (by DOI) | HTML |
Formula | C62 H64 N2 O4 |
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Calculated formula | C62 H64 N2 O4 |
SMILES | C1(=O)c2ccc(c3cccc(C(=O)N1CCCCCCCCCCCCCCCC)c23)c1ccc2c3c(cccc13)c1ccc3c4c(ccc2c14)C(=O)N(C3=O)c1c(C(C)C)cccc1C(C)C |
Title of publication | Long Alkyl Side-Chains Impede Exciton Interaction in Organic Light Harvesting Crystals |
Authors of publication | Nagarajan, Kalaivanan; Gopan, Gopika; Cheriyan, Rijo T.; Hariharan, Mahesh |
Journal of publication | Chem. Commun. |
Year of publication | 2017 |
a | 9.1506 ± 0.0008 Å |
b | 13.8911 ± 0.0011 Å |
c | 19.6605 ± 0.0016 Å |
α | 84.331 ± 0.004° |
β | 87.822 ± 0.004° |
γ | 78.265 ± 0.004° |
Cell volume | 2434.5 ± 0.4 Å3 |
Cell temperature | 125 ± 2 K |
Ambient diffraction temperature | 125 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.2223 |
Residual factor for significantly intense reflections | 0.1446 |
Weighted residual factors for significantly intense reflections | 0.3531 |
Weighted residual factors for all reflections included in the refinement | 0.4231 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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