Information card for entry 7224045

Structure parameters

• Formula: C36 H30 Cl2 O2 P2 Zn
• Calculated formula: C36 H30 Cl2 O2 P2 Zn
• SMILES: c1ccccc1P(=[O][Zn](Cl)([O]=P(c1ccccc1)(c1ccccc1)c1ccccc1)Cl)(c1ccccc1)c1ccccc1
• Title of publication: A new potential nonlinear optical hybrid semi-organic crystal of ZnMnCl4(TPPO)4with attractive physical properties
• Authors of publication: Liu, Xiaolong; Wang, Guangqiang; Dang, Yangyang; Zhang, Shaojun; Tian, Hanlin; Ren, Yan; Tao, Xutang
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 10
• Pages of publication: 1818
• a: 20.718 ± 0.005 Å
• b: 33.018 ± 0.005 Å
• c: 9.751 ± 0.005 Å
• α: 90 ± 0.005°
• β: 90 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 6670 ± 4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0214
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0555
• Weighted residual factors for all reflections included in the refinement: 0.0559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No