Information card for entry 7101389

Structure parameters

• Formula: C52 H64 Br4 Eu2 N2 O34 Zn4
• Calculated formula: C52 H64 Br4 Eu2 N2 O34 Zn4
• SMILES: C1(=[O][Zn]234[O]5[Eu]6789%10([O]=Cc%11cc(cc(c%11[O]37)[O]2C)Br)([O]2c3c(cc(cc3C=[O]6)Br)[O](C)[Zn]52(O1)[O]=C(O[Eu]12356(ON(=[O]2)=O)([O]2c7c(cc(cc7C=[O]1)Br)[O](C)[Zn]12([O]=C(O[Zn]2([O](C)c7cc(cc(c7[O]62)C=[O]3)Br)([OH]51)[O]=C(O8)C)C)[O]=C(C)O%10)[O]=C(O4)C)C)ON(=[O]9)=O)C.CCOCC.CCOCC
• Title of publication: Reversible guest molecule encapsulation in the 3-D framework of a heteropolynuclear luminescent Zn4Eu2 cage complex
• Authors of publication: Yang, Xiaoping; Hahn, Benjamin P.; Jones, Richard A.; Stevenson, Keith J.; Swinnea, J. Steven; Wu, Qiaoyin
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 36
• Pages of publication: 3827 - 3829
• a: 11.39 ± 0.002 Å
• b: 13.007 ± 0.003 Å
• c: 13.194 ± 0.003 Å
• α: 102.47 ± 0.03°
• β: 104.01 ± 0.03°
• γ: 101.11 ± 0.03°
• Cell volume: 1788.8 ± 0.6 ų
• Cell temperature: 153 ± 1 K
• Ambient diffraction temperature: 153 ± 1 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: 0.0659
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0894
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No