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Information card for entry 4025604
Preview
Coordinates | 4025604.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C58 H82 Cl6 N16 O4 |
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Calculated formula | C58 H82 Cl6 N16 O4 |
SMILES | C1(=O)N2CN(CN1Cc1nc(ccc1)CN1C(=O)N(Cc3nc(ccc3)CN3C(=O)N(CN(C3)C(C)(C)C)Cc3nc(ccc3)CN3C(=O)N(CN(C3)C(C)(C)C)Cc3nc(ccc3)C2)CN(C1)C(C)(C)C)C(C)(C)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl |
Title of publication | Alkali Metal Ions As Probes of Structure and Recognition Properties of Macrocyclic Pyridyl Urea Hosts |
Authors of publication | Kinkini Roy; Chun Wang; Mark D. Smith; Perry J. Pellechia; Linda S. Shimizu |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2010 |
Journal volume | 75 |
Pages of publication | 5453 - 5460 |
a | 9.0435 ± 0.0005 Å |
b | 10.8574 ± 0.0006 Å |
c | 17.0752 ± 0.001 Å |
α | 79.582 ± 0.001° |
β | 87.561 ± 0.001° |
γ | 72.068 ± 0.001° |
Cell volume | 1568.7 ± 0.15 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.093 |
Residual factor for significantly intense reflections | 0.0443 |
Weighted residual factors for significantly intense reflections | 0.0616 |
Weighted residual factors for all reflections included in the refinement | 0.0725 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.798 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4025604.html
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Users of the data should acknowledge the original authors of the
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