Information card for entry 7245198

Structure parameters

• Formula: C3.65 H16.27 Br0.21 N0.22 O9.66
• Calculated formula: C3.8998 H25.4616 Br0.219625 N0.2294 O9.62957
• Title of publication: Designing the structure and relevant properties of semiclathrate hydrates by partly asymmetric alkylammonium salts
• Authors of publication: Muromachi, Sanehiro; Kida, Masato; Morimoto, Masato; Yamane, Shogo; Takeya, Satoshi
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2022
• a: 21.0695 ± 0.001 Å
• b: 12.6077 ± 0.0006 Å
• c: 12.0415 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3198.7 ± 0.3 ų
• Cell temperature: 90 ± 0.16 K
• Ambient diffraction temperature: 90 ± 0.16 K
• Number of distinct elements: 5
• Space group number: 51
• Hermann-Mauguin space group symbol: P m m a
• Hall space group symbol: -P 2a 2a
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1117
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No