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Information card for entry 7108505
Preview
Coordinates | 7108505.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C41 H54 B Li O4 |
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Calculated formula | C41 H54 B Li O4 |
SMILES | [B]12=c3c4=Cc5c1c(ccc5)C(c1c2c(ccc1)C(c3ccc4)(C)C)(C)C.[Li]([O]1CCCC1)([O]1CCCC1)([O]1CCCC1)[O]1CCCC1 |
Title of publication | Planarized B-Phenylborataanthracene: Structural and Electronic Impacts of Coplanar-Constraint |
Authors of publication | Tomokatsu Kushida; Zhiguo Zhou; Atsushi Wakamiya; Shigehiro Yamaguchi |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 10715 |
a | 10.938 ± 0.016 Å |
b | 34.75 ± 0.03 Å |
c | 57.15 ± 0.06 Å |
α | 90° |
β | 97.81 ± 0.03° |
γ | 90° |
Cell volume | 21521 ± 4 Å3 |
Cell temperature | 123.15 K |
Ambient diffraction temperature | 123.15 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1963 |
Residual factor for significantly intense reflections | 0.1098 |
Weighted residual factors for significantly intense reflections | 0.2654 |
Weighted residual factors for all reflections included in the refinement | 0.3531 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKa |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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