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Information card for entry 4106775
Preview
Coordinates | 4106775.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H38 N2 O8 |
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Calculated formula | C48 H38 N2 O8 |
SMILES | c1(ccc(cc1)OC)N(c1ccc(OC)cc1)c1ccc(c2oc(=O)c3cc(oc(=O)c3c2)c2ccc(N(c3ccc(cc3)OC)c3ccc(OC)cc3)cc2)cc1 |
Title of publication | Double Lactonization in Triarylamine-Conjugated Dimethyl Diethynylfumarate: Formation of Intensely Colored and Luminescent Quadrupolar Molecules Including a Missing Structural Isomer of Pechmann Dyes |
Authors of publication | Mikihiro Hayashi; Fumiyuki Toshimitsu; Ryota Sakamoto; Hiroshi Nishihara |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 14518 - 14521 |
a | 12.93 ± 0.004 Å |
b | 10.396 ± 0.003 Å |
c | 14.846 ± 0.005 Å |
α | 90° |
β | 109.689 ± 0.003° |
γ | 90° |
Cell volume | 1878.9 ± 1 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for significantly intense reflections | 0.0862 |
Weighted residual factors for all reflections included in the refinement | 0.247 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.106 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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