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Information card for entry 4024222
Preview
Coordinates | 4024222.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C19 H32 N4 O6 |
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Calculated formula | C19 H32 N4 O6 |
SMILES | c1c2cccc1NC(=O)NCCCOCCOCCOCCCNC(=O)N2.OC |
Title of publication | Examination of the Structural Features That Favor the Columnar Self-Assembly of Bis-urea Macrocycles |
Authors of publication | Jun Yang; Mahender B. Dewal; David Sobransingh; Mark D. Smith; Yuewen Xu; Linda S. Shimizu |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2009 |
Journal volume | 74 |
Pages of publication | 102 - 110 |
a | 16.33 ± 0.0006 Å |
b | 16.1503 ± 0.0006 Å |
c | 8.5508 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2255.14 ± 0.14 Å3 |
Cell temperature | 150 ± 1 K |
Ambient diffraction temperature | 150 ± 1 K |
Number of distinct elements | 4 |
Space group number | 62 |
Hermann-Mauguin space group symbol | P n m a |
Hall space group symbol | -P 2ac 2n |
Residual factor for all reflections | 0.0406 |
Residual factor for significantly intense reflections | 0.0342 |
Weighted residual factors for significantly intense reflections | 0.0905 |
Weighted residual factors for all reflections included in the refinement | 0.0945 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
Diffraction radiation wavelength | 0.71073 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/4024222.html
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structural data.