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Information card for entry 4089206
Preview
Coordinates | 4089206.cif |
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Original paper (by DOI) | HTML |
Formula | C40 H54 B2 N2 |
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Calculated formula | C40 H54 B2 N2 |
SMILES | c12ccccc1c1[n]([B]3([C@H]2C(C)C)C2CCCC3CCC2)cc2c3c(cccc3)[C@H]([B]3([n]2c1)C1CCCC3CCC1)C(C)C |
Title of publication | Intramolecular N→B Coordination as a Stabilizing Scaffold for π-Conjugated Radical Anions with Tunable Redox Potentials |
Authors of publication | Grandl, Markus; Rudolf, Benjamin; Sun, Yu; Bechtel, Dominique F.; Pierik, Antonio J.; Pammer, Frank |
Journal of publication | Organometallics |
Year of publication | 2017 |
Journal volume | 36 |
Journal issue | 14 |
Pages of publication | 2527 |
a | 8.6836 ± 0.0012 Å |
b | 8.9921 ± 0.0009 Å |
c | 11.0625 ± 0.0012 Å |
α | 79.035 ± 0.009° |
β | 79.358 ± 0.01° |
γ | 75.534 ± 0.011° |
Cell volume | 812.55 ± 0.17 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 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 | 0.0631 |
Residual factor for significantly intense reflections | 0.0435 |
Weighted residual factors for significantly intense reflections | 0.1117 |
Weighted residual factors for all reflections included in the refinement | 0.1159 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
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/4089206.html
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Users of the data should acknowledge the original authors of the
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