Information card for entry 7220636

Structure parameters

• Chemical name: Xcalibur
• Formula: C18 H21 N4 O
• Calculated formula: C18 H21 N4 O
• Title of publication: Hydrate smaller than the anhydrate
• Authors of publication: Zieliński, Witold; Katrusiak, Andrzej
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 29
• Pages of publication: 5468
• a: 7.5684 ± 0.001 Å
• b: 12.432 ± 0.002 Å
• c: 34.803 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3274.6 ± 0.8 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 4
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.1719
• Residual factor for significantly intense reflections: 0.0772
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1999
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No