Information card for entry 7229358

Structure parameters

• Formula: C39 H39 Ca Cl3 N4 O14 Zn2
• Calculated formula: C39 H39 Ca Cl3 N4 O14 Zn2
• SMILES: [Zn]1234[O]5[Ca]6789%10([O]%11[Zn]%12%13([O]9c9c5c(C=[N]2OCCO[N]4=Cc2c([O]17)c([O]6CC)ccc2)c1c(c9C=[N]%12OCCO[N]%13=Cc2c%11c([O]%10CC)ccc2)cccc1)OC(=[O]8)C)[O]=C(O3)C.ClC(Cl)Cl
• Title of publication: Fluorescence properties of heterotrinuclear Zn(ii)‒M(ii) (M = Ca, Sr and Ba) bis(salamo)-type complexes
• Authors of publication: Wang, Li; Li, Xiao-Yan; Zhao, Qing; Li, Li-Hong; Dong, Wen-Kui
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 77
• Pages of publication: 48730
• a: 12.4374 ± 0.0017 Å
• b: 12.9596 ± 0.0018 Å
• c: 13.3757 ± 0.0019 Å
• α: 84.531 ± 0.012°
• β: 80.178 ± 0.012°
• γ: 86.928 ± 0.011°
• Cell volume: 2113.1 ± 0.5 ų
• Cell temperature: 295.42 ± 0.1 K
• Ambient diffraction temperature: 295.42 ± 0.1 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: 0.1055
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No