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Information card for entry 1553177
Preview
Coordinates | 1553177.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H27 Br2 N5 O2 |
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Calculated formula | C25 H27 Br2 N5 O2 |
SMILES | Cc1ccc(cc1)n1cc[n+](c1)c1cccc(n1)n1cc[n+](c1)c1ccc(cc1)C.[Br-].[Br-].O.O |
Title of publication | Pincer CNC bis-N-heterocyclic carbenes: robust ligands for palladium-catalysed Suzuki‒Miyaura arylation of bromoanthracene and related substrates |
Authors of publication | Zende, V. M.; Schulzke, C.; Kapdi, A. R. |
Journal of publication | Organic Chemistry Frontiers |
Year of publication | 2015 |
Journal volume | 2 |
Journal issue | 10 |
Pages of publication | 1397 |
a | 8.8674 ± 0.0018 Å |
b | 9.3784 ± 0.0019 Å |
c | 16.618 ± 0.003 Å |
α | 82.99 ± 0.03° |
β | 87.24 ± 0.03° |
γ | 62.65 ± 0.03° |
Cell volume | 1218.3 ± 0.5 Å3 |
Cell temperature | 170 ± 2 K |
Ambient diffraction temperature | 170 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0702 |
Residual factor for significantly intense reflections | 0.0541 |
Weighted residual factors for significantly intense reflections | 0.1482 |
Weighted residual factors for all reflections included in the refinement | 0.1615 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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