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Information card for entry 1549689
Preview
Coordinates | 1549689.cif |
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Original paper (by DOI) | HTML |
Common name | 1,14-bis(N-methylanilino)-5,10-diphenyltripyrrin |
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Chemical name | 1,14-bis(N-methylanilino)-5,10-diphenyltripyrrin |
Formula | C40 H33 N5 |
Calculated formula | C40 H33 N5 |
SMILES | N(c1nc(cc1)=C(c1[nH]c(cc1)C(=c1nc(N(C)c2ccccc2)cc1)c1ccccc1)c1ccccc1)(C)c1ccccc1 |
Title of publication | Conjugated double helices via self-dimerization of α,α’-Dianilinotripyrrins |
Authors of publication | Umetani, Masataka; Tanaka, Takayuki; Osuka, Atsuhiro |
Journal of publication | Chemical Science |
Year of publication | 2018 |
a | 10.1411 ± 0.0005 Å |
b | 25.4006 ± 0.0011 Å |
c | 12.1107 ± 0.0006 Å |
α | 90° |
β | 94.978 ± 0.005° |
γ | 90° |
Cell volume | 3107.8 ± 0.3 Å3 |
Cell temperature | 93 ± 2 K |
Ambient diffraction temperature | 93 ± 2 K |
Number of distinct elements | 3 |
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 | 0.1254 |
Residual factor for significantly intense reflections | 0.0593 |
Weighted residual factors for significantly intense reflections | 0.1162 |
Weighted residual factors for all reflections included in the refinement | 0.1406 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.012 |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/1549689.html
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Users of the data should acknowledge the original authors of the
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