Information card for entry 4505404

Structure parameters

• Common name: 02114a
• Chemical name: phenylbutazone dioxane solvate
• Formula: C21 H24 N2 O3
• Calculated formula: C21 H23 N2 O3
• Title of publication: Isostructurality among Five Solvates of Phenylbutazone
• Authors of publication: Hosokawa, Toshihito; Datta, Sharmistha; Sheth, Agam R.; Brooks, Neil R.; Young, Jr., Victor G.; Grant, David J. W.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2004
• Journal volume: 4
• Journal issue: 6
• Pages of publication: 1195 - 1201
• a: 22.567 ± 0.002 Å
• b: 6.0016 ± 0.0006 Å
• c: 27.224 ± 0.003 Å
• α: 90°
• β: 93.444 ± 0.002°
• γ: 90°
• Cell volume: 3680.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.068
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No