Information card for entry 7716226

Structure parameters

• Formula: C58 H126 N6 O26 Sn12
• Calculated formula: C58 H112 N6 O26 Sn12
• Title of publication: Advancing nonlinear optics: discovery and characterization of new non-centrosymmetric phenazine-based halides.
• Authors of publication: Cui, Yibo; Cao, Jindong; Lin, Jiawei; Li, Chunxiao; Yao, Jiyong; Liu, Kunjie; Hou, An; Guo, Zhongnan; Zhao, Jing; Liu, Quanlin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 24
• Pages of publication: 10235 - 10243
• a: 14.728 ± 0.0003 Å
• b: 19.9953 ± 0.0004 Å
• c: 15.4998 ± 0.0003 Å
• α: 90°
• β: 97.987 ± 0.002°
• γ: 90°
• Cell volume: 4520.27 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0867
• Weighted residual factors for significantly intense reflections: 0.2381
• Weighted residual factors for all reflections included in the refinement: 0.2493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.3405 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No