Information card for entry 7034483

Structure parameters

• Formula: C51 H52 B2 F8 N8 O5 Zn
• Calculated formula: C51 H52 B2 F8 N8 O5 Zn
• SMILES: [Zn]1234([n]5c(cc(cc5c5[n]2cccc5)c2ccc(N(CCO)CCO)cc2)c2[n]1cccc2)[n]1c(cc(cc1c1[n]4cccc1)c1ccc(N(CCO)CCO)cc1)c1[n]3cccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].OC
• Title of publication: Study of the one-photon and two-photon properties of two water-soluble terpyridines and their zinc complexes.
• Authors of publication: Shi, Pengfei; Jiang, Qin; Zhao, Xuesong; Zhang, Qiong; Tian, Yupeng
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 17
• Pages of publication: 8041 - 8048
• a: 12.1579 ± 0.0009 Å
• b: 14.2028 ± 0.0015 Å
• c: 15.1132 ± 0.0016 Å
• α: 89.697 ± 0.009°
• β: 82.362 ± 0.008°
• γ: 71.041 ± 0.008°
• Cell volume: 2444.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.113
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No