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Information card for entry 4026357
Preview
Coordinates | 4026357.cif |
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Original paper (by DOI) | HTML |
Formula | C53 H40.5 B N2.5 |
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Calculated formula | C49 H33 B N2 |
SMILES | [B]1([n]2c(=Cc3n1c(c1c3cccc1)c1ccccc1)c1c(c2c2ccccc2)cccc1)(C#Cc1ccc2ccc3cccc4ccc1c2c34)CC |
Title of publication | Chemistry at Boron: Synthesis and Properties of Red to Near-IR Fluorescent Dyes Based on Boron-Substituted Diisoindolomethene Frameworks |
Authors of publication | Gilles Ulrich; Sébastien Goeb; Antoinette De Nicola; Pascal Retailleau; Raymond Ziessel |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 4489 - 4505 |
a | 11.294 ± 0.004 Å |
b | 13.299 ± 0.003 Å |
c | 14.735 ± 0.004 Å |
α | 101.78 ± 0.02° |
β | 110.03 ± 0.02° |
γ | 102.17 ± 0.02° |
Cell volume | 1938.4 ± 1.1 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 273 ± 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 | 0.0911 |
Residual factor for significantly intense reflections | 0.0649 |
Weighted residual factors for significantly intense reflections | 0.1879 |
Weighted residual factors for all reflections included in the refinement | 0.2 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.073 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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