Information card for entry 4312788

Structure parameters

• Formula: C23 H33 Cl2 N11 O2
• 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 ų
• 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