Information card for entry 7043307

Structure parameters

• Chemical name: Compound 2
• Formula: C38 H24 N2 Ni2 O10 Si
• Calculated formula: C36 H22 N1.5 Ni2 O10 Si
• Title of publication: Theoretical and experimental studies on three water-stable, isostructural, paddlewheel based semiconducting metal‒organic frameworks
• Authors of publication: Yang, Xiaowei; Zhang, Yuan; Li, Feng; Guo, Tiantian; Wu, Yong; Jin, Fengyan; Fang, Min; Lan, Yaqian; Li, Yafei; Zhou, Yong; Zou, Zhigang
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.583 ± 0.004 Å
• b: 9.487 ± 0.003 Å
• c: 22.074 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2006.8 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 49
• Hermann-Mauguin space group symbol: P c c m
• Hall space group symbol: -P 2 2c
• Residual factor for all reflections: 0.0769
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No