Information card for entry 4509893

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: 28.969 ± 0.002 Å
• b: 9.0811 ± 0.0006 Å
• c: 20.0477 ± 0.0013 Å
• α: 90°
• β: 131.492 ± 0.0014°
• γ: 90°
• Cell volume: 3950.4 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1732
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No