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Information card for entry 4024641
Preview
Coordinates | 4024641.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C102 H103 F2 N12 O12 |
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Calculated formula | C90 H88 F2 N12 O12 |
SMILES | c1ccccc1NC(=O)c1cc(OCC(C)C)c2ccc3c(OCC(C)C)cc(nc3c2n1)C(=O)Nc1c(F)c(NC(=O)c2nc3c(c(c2)OCC(C)C)ccc2c(OCC(C)C)cc(nc32)C(=O)Nc2c(F)c(NC(=O)c3nc4c(ccc5c(cc(C(=O)Nc6ccccc6)nc45)OCC(C)C)c(OCC(C)C)c3)ccc2)ccc1 |
Title of publication | Probing the Dynamic Environment-Associated Conformational Conversion from Secondary to Supersecondary Structures in Oligo(phenanthroline dicarboxamide)s |
Authors of publication | Hai-Yu Hu; Wei Xue; Zhi-Qiang Hu; Jun-Feng Xiang; Chuan-Feng Chen; Sheng-Gui He |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2009 |
Journal volume | 74 |
Pages of publication | 4949 - 4957 |
a | 14.1007 ± 0.0016 Å |
b | 35.769 ± 0.004 Å |
c | 22.459 ± 0.002 Å |
α | 90° |
β | 118.483 ± 0.003° |
γ | 90° |
Cell volume | 9956.5 ± 1.9 Å3 |
Cell temperature | 113 ± 2 K |
Ambient diffraction temperature | 113 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0846 |
Residual factor for significantly intense reflections | 0.0699 |
Weighted residual factors for significantly intense reflections | 0.1973 |
Weighted residual factors for all reflections included in the refinement | 0.2117 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
Diffraction radiation wavelength | 0.7107 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4024641.html
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Users of the data should acknowledge the original authors of the
structural data.