Information card for entry 2202266

Structure parameters

• Formula: C36 H50.25 Cl2 N7 O0.625
• Calculated formula: C36 H50.25 Cl2 N7 O0.625
• SMILES: C1CCC(CC1)c1nc(nnc1C1CCCCC1)c1cccc(n1)c1nnc(c(n1)C1CCCCC1)C1CCCCC1.ClCCl.O
• Title of publication: 2,6-Bis(5,6-dicyclohexyl-1,2,4-triazin-3-yl)pyridine‒dichloromethane‒water (1/1/0.625)
• Authors of publication: Roblou, Emmanuel; Aït-Haddou, Hassan; Sasaki, Isabelle; Daran, Jean-Claude
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 8
• Pages of publication: o1175 - o1177
• a: 12.167 ± 0.005 Å
• b: 15.961 ± 0.005 Å
• c: 19.293 ± 0.005 Å
• α: 81.75 ± 0.005°
• β: 76.04 ± 0.005°
• γ: 76.84 ± 0.005°
• Cell volume: 3525 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1126
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1331
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes