Information card for entry 4513371

Structure parameters

• Formula: C16 H96.2 O30.6 P
• Calculated formula: C16 H60 O30.608 P
• Title of publication: Phase Behavior and Structural Characterization of Ionic Clathrate Hydrate Formed with Tetra-n-butylphosphonium Hydroxide: Discovery of Primitive Crystal Structure
• Authors of publication: Kobori, Takayuki; Muromachi, Sanehiro; Yamasaki, Tatsuro; Takeya, Satoshi; Yamamoto, Yoshitaka; Alavi, Saman; Ohmura, Ryo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 8
• Pages of publication: 3862
• a: 24.5191 ± 0.0013 Å
• b: 24.5191 ± 0.0013 Å
• c: 24.5191 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14740.5 ± 1.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 4
• Space group number: 220
• Hermann-Mauguin space group symbol: I -4 3 d
• Hall space group symbol: I -4bd 2c 3
• Residual factor for all reflections: 0.0734
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.2075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No