Information card for entry 4509896

Structure parameters

• Formula: C16.5 H16 F0.5 N0.5 Ni0.5 O3 S5
• Calculated formula: C16.5 H16 F0.5 N0.5 Ni0.5 O3 S5
• Title of publication: Design of Crystalline Spaces for Molecular Rotations in Crystals
• Authors of publication: Liu, Zun-qi; Kubo, Kazuya; Noro, Shin-ichiro; Akutagawa, Tomoyuki; Nakamura, Takayoshi
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 537
• a: 29.4415 ± 0.0011 Å
• b: 9.109 ± 0.0003 Å
• c: 20.1583 ± 0.0009 Å
• α: 90°
• β: 132.211 ± 0.0009°
• γ: 90°
• Cell volume: 4004.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• 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: 0.0808
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1635
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No