Information card for entry 7221977

Structure parameters

• Formula: C16 H18 Hg I2 N4 O2
• Calculated formula: C16 H18 Hg I2 N4 O2
• Title of publication: Hg(ii) supramolecular isomers: structural transformation and photoluminescence change
• Authors of publication: Thapa, Kedar Bahadur; Hsu, Yi-Fen; Lin, Hsuan-Chou; Chen, Jhy-Der
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 39
• Pages of publication: 7574
• a: 8.5784 ± 0.0001 Å
• b: 8.5784 ± 0.0001 Å
• c: 27.9769 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2058.79 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0527
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No