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Information card for entry 4109105
Preview
Coordinates | 4109105.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33 H29 N9 O4 |
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Calculated formula | C33 H29 N9 O4 |
SMILES | c1(C(=O)N(C)c2cccc(n2)N(C)C(=O)c2ncccc2)nc(ccc1)C(=O)N(C)c1cccc(n1)N(C)C(=O)c1ncccc1 |
Title of publication | Acid-Induced Molecular Folding and Unfolding of N-Methyl Aromatic Amide Bearing 2,6-Disubstituted Pyridines |
Authors of publication | Iwao Okamoto; Mayumi Nabeta; Yasuko Hayakawa; Nobuyoshi Morita; Tetsuya Takeya; Hyuma Masu; Isao Azumaya; Osamu Tamura |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 1892 - 1893 |
a | 37.074 ± 0.002 Å |
b | 9.0221 ± 0.0005 Å |
c | 9.3593 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 3130.5 ± 0.3 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 4 |
Space group number | 36 |
Hermann-Mauguin space group symbol | C m c 21 |
Hall space group symbol | C 2c -2 |
Residual factor for all reflections | 0.095 |
Residual factor for significantly intense reflections | 0.0531 |
Weighted residual factors for significantly intense reflections | 0.099 |
Weighted residual factors for all reflections included in the refinement | 0.1133 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.937 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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