Information card for entry 4026729

Structure parameters

• Formula: C80 H120 Cl8 N32
• Calculated formula: C80 H120 Cl8 N32
• Title of publication: Pyridin-2-yl Guanidine Derivatives: Conformational Control Induced by Intramolecular Hydrogen-Bonding Interactions
• Authors of publication: Brendan Kelly; Daniel H. O'Donovan; John O'Brien; Thomas McCabe; Fernando Blanco; Isabel Rozas
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 9216 - 9227
• a: 13.489 ± 0.003 Å
• b: 8.687 ± 0.002 Å
• c: 19.035 ± 0.004 Å
• α: 90°
• β: 91.485 ± 0.004°
• γ: 90°
• Cell volume: 2229.8 ± 0.9 ų
• Cell temperature: 108 ± 2 K
• Ambient diffraction temperature: 108 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No