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Information card for entry 4025287
Preview
Coordinates | 4025287.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C46 H50 B2 F4 N4 S |
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Calculated formula | C46 H50 B2 F4 N4 S |
SMILES | s1c2c(C3=c4[n]([B](n5c3c(c(c5C)CC)C)(F)F)c(c(c4C)CC)C)cccc2c2c1c(C1=c3[n]([B](n4c1c(c(c4C)CC)C)(F)F)c(c(c3C)CC)C)ccc2 |
Title of publication | Cofacial Boron Dipyrromethene (Bodipy) Dimers: Synthesis, Charge Delocalization, and Exciton Coupling |
Authors of publication | Andrew C. Benniston; Graeme Copley; Anthony Harriman; David Howgego; Ross W. Harrington; William Clegg |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 2018 - 2027 |
a | 10.8919 ± 0.0009 Å |
b | 12.7666 ± 0.001 Å |
c | 17.0269 ± 0.0014 Å |
α | 68.336 ± 0.001° |
β | 73.174 ± 0.001° |
γ | 67.157 ± 0.001° |
Cell volume | 1998.1 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0782 |
Residual factor for significantly intense reflections | 0.0613 |
Weighted residual factors for significantly intense reflections | 0.169 |
Weighted residual factors for all reflections included in the refinement | 0.182 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
Diffraction radiation wavelength | 0.7749 Å |
Diffraction radiation type | synchrotron |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025287.html
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Users of the data should acknowledge the original authors of the
structural data.