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Information card for entry 4511564
Preview
Coordinates | 4511564.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 3-methyl-2-(2',4'-dinitrobenzyl)pyridine |
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Formula | C12 H11 N3 O4 |
Calculated formula | C13 H11 N3 O4 |
SMILES | n1c(Cc2ccc(N(=O)=O)cc2N(=O)=O)c(ccc1)C |
Title of publication | Reversible Thermal Gating of the Photochromic Properties of 3-Methyl-2-(2‘,4‘-dinitrobenzyl)pyridine in a Single Crystal |
Authors of publication | Naumov, Panče; Sakurai, Kenji |
Journal of publication | Crystal Growth & Design |
Year of publication | 2005 |
Journal volume | 5 |
Journal issue | 5 |
Pages of publication | 1699 |
a | 11.3931 ± 0.0005 Å |
b | 15.4265 ± 0.0007 Å |
c | 7.6611 ± 0.0003 Å |
α | 90° |
β | 106.208 ± 0.001° |
γ | 90° |
Cell volume | 1292.97 ± 0.1 Å3 |
Cell temperature | 324 ± 0.1 K |
Ambient diffraction temperature | 324 ± 0.1 K |
Number of distinct elements | 4 |
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 | 0.0844 |
Residual factor for significantly intense reflections | 0.0457 |
Weighted residual factors for significantly intense reflections | 0.1221 |
Weighted residual factors for all reflections included in the refinement | 0.1402 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.894 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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