Information card for entry 4516122

Structure parameters

• Formula: C15 H12 N2
• Calculated formula: C15 H12 N2
• Title of publication: Efficient One-Pot, Two-Component Modular Synthesis of 3,5-Disubstituted Pyrazoles.
• Authors of publication: Mohamady, Samy; Kralt, Braden; Samwel, Shery K.; Taylor, Scott D.
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 11
• Pages of publication: 15566 - 15574
• a: 16.9414 ± 0.0006 Å
• b: 17.1524 ± 0.0006 Å
• c: 17.6605 ± 0.0005 Å
• α: 90°
• β: 109.597 ± 0.002°
• γ: 90°
• Cell volume: 4834.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.1472
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No