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Information card for entry 4312788
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Coordinates | 4312788.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H33 Cl2 N11 O2 |
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Calculated formula | C21 H25 Cl N11 |
SMILES | [Cl-].N1CC[NH+]=C1NCc1nc(ccn1)c1nc(ccc1)c1nc(ncc1)C[NH+]=C1NCCN1 |
Title of publication | 2,6-Di(pyrimidin-4-yl)pyridine Ligands with Nitrogen-Containing Auxiliaries: The Formation of Functionalized Molecular Clefts upon Metal Coordination |
Authors of publication | J. Frantz Folmer-Andersen; Hassan Aït-Haddou; Vincent M. Lynch; Eric V. Anslyn |
Journal of publication | Inorganic Chemistry |
Year of publication | 2003 |
Journal volume | 42 |
Pages of publication | 8674 - 8681 |
a | 10.4838 ± 0.0001 Å |
b | 10.9154 ± 0.0001 Å |
c | 12.7691 ± 0.0002 Å |
α | 72.033 ± 0.001° |
β | 76.096 ± 0.001° |
γ | 74.91 ± 0.001° |
Cell volume | 1321.52 ± 0.03 Å3 |
Cell temperature | 153 ± 2 K |
Ambient diffraction temperature | 153 ± 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 | 0.0794 |
Residual factor for significantly intense reflections | 0.0604 |
Weighted residual factors for significantly intense reflections | 0.1417 |
Weighted residual factors for all reflections included in the refinement | 0.1485 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.431 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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