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Information card for entry 4114491
Preview
Coordinates | 4114491.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H36 N2 O2 |
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Calculated formula | C28 H36 N2 O2 |
SMILES | O=[N](C(C)(C)C)c1ccc2C3=C(C(c4c3ccc([N](=O)C(C)(C)C)c4)(C)C)C(c2c1)(C)C |
Title of publication | Mechanisms of Exchange Modulation in Trimethylenemethane-type Biradicals: The Roles of Conformation and Spin Density |
Authors of publication | David A. Shultz; Rosario M. Fico; Hyoyoung Lee; Jeff W. Kampf; Kristin Kirschbaum; A. Alan Pinkerton; Paul D. Boyle |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2003 |
Journal volume | 125 |
Pages of publication | 15426 - 15432 |
a | 15.034 ± 0.002 Å |
b | 8.4086 ± 0.0011 Å |
c | 19.42 ± 0.003 Å |
α | 90° |
β | 94.592 ± 0.005° |
γ | 90° |
Cell volume | 2447.1 ± 0.6 Å3 |
Cell temperature | 158 ± 2 K |
Ambient diffraction temperature | 158 ± 2 K |
Number of distinct elements | 4 |
Space group number | 13 |
Hermann-Mauguin space group symbol | P 1 2/c 1 |
Hall space group symbol | -P 2yc |
Residual factor for all reflections | 0.1185 |
Residual factor for significantly intense reflections | 0.0584 |
Weighted residual factors for significantly intense reflections | 0.133 |
Weighted residual factors for all reflections included in the refinement | 0.1642 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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