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Information card for entry 7115821
Preview
Coordinates | 7115821.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H28 N4 O |
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Calculated formula | C29 H28 N4 O |
SMILES | N(C1=CC(=O)C(Nc2ccc(cc2)C)=C\C1=N/c1ccc(cc1)C)c1ccc(cc1)C.C(#N)C |
Title of publication | Metal ion promoted tautomerization and C-N bond cleavage: conversion of catechol to a p-benzoquinone derivative |
Authors of publication | Pinaki Saha; Amit Saha Roy; Thomas Weyhermuller; Prasanta Ghosh |
Journal of publication | Chem.Commun. |
Year of publication | 2014 |
Journal volume | 50 |
Pages of publication | 13073 |
a | 9.4903 ± 0.0008 Å |
b | 10.9524 ± 0.001 Å |
c | 13.6734 ± 0.0012 Å |
α | 70.137 ± 0.005° |
β | 70.544 ± 0.005° |
γ | 77.237 ± 0.004° |
Cell volume | 1251 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0666 |
Residual factor for significantly intense reflections | 0.0482 |
Weighted residual factors for significantly intense reflections | 0.143 |
Weighted residual factors for all reflections included in the refinement | 0.1584 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
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/7115821.html
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