Information card for entry 1101226

Structure parameters

• Formula: C48 H33 N12 O1.5 Zn
• Calculated formula: C48 H30 N12 O1.5 Zn
• Title of publication: A Second-Order Nonlinear Optical Material Prepared through In Situ Hydrothermal Ligand Synthesis
• Authors of publication: Qiong Ye; Yong-Hua Li; Yu-Mei Song; Xue-Feng Huang; Ren-Gen Xiong; Ziling Xue
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 3618 - 3625
• a: 61.594 ± 0.009 Å
• b: 15.968 ± 0.002 Å
• c: 16.59 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16317 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for significantly intense reflections: 0.1402
• Weighted residual factors for all reflections included in the refinement: 0.1693
• Goodness-of-fit parameter for all reflections included in the refinement: 0.795
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No