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Information card for entry 4106607
Preview
Coordinates | 4106607.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C27 H21 N4 O0.5 |
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Calculated formula | C27 H20 N4 O0.5 |
SMILES | c1(c2ccc3ccccc3c2n2c3ccccc3n(c12)C)c1nc2ccccc2n1C.O |
Title of publication | Charge Delocalization and Enhanced Acidity in Tricationic Superelectrophiles |
Authors of publication | Rajasekhar Reddy Naredla; Chong Zheng; Sten O. Nilsson Lill; Douglas A. Klumpp |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2011 |
Journal volume | 133 |
Pages of publication | 13169 - 13175 |
a | 9.9836 ± 0.001 Å |
b | 23.795 ± 0.002 Å |
c | 17.0104 ± 0.0016 Å |
α | 90° |
β | 92.051 ± 0.002° |
γ | 90° |
Cell volume | 4038.4 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.09 |
Residual factor for significantly intense reflections | 0.077 |
Weighted residual factors for significantly intense reflections | 0.2311 |
Weighted residual factors for all reflections included in the refinement | 0.2482 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4106607.html
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Users of the data should acknowledge the original authors of the
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