Information card for entry 7025459

Structure parameters

• Formula: C87 H58 N8 O13 Zn2
• Calculated formula: C87 H58 N8 O13 Zn2
• SMILES: [Zn]1234([O]5[Zn]6([O]1c1c(c7oc8c(n7)cccc8)cc(cc1c1oc7c([n]41)cccc7)C)(Oc1c(cc(cc1c1oc4c([n]61)cccc4)C)c1oc4c(n1)cccc4)[n]1c(oc4ccccc14)c1cc(cc(c4oc6c([n]34)cccc6)c51)C)Oc1c(c3oc4c(n3)cccc4)cc(cc1c1oc3c([n]21)cccc3)C.O=C(C)C
• Title of publication: A fluorescent bis(benzoxazole) ligand: toward binuclear Zn(II)-Zn(II) assembly.
• Authors of publication: Chu, Qinghui; Medvetz, Doug A.; Panzner, Matthew J.; Pang, Yi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 22
• Pages of publication: 5254 - 5259
• a: 35.694 ± 0.008 Å
• b: 16.321 ± 0.003 Å
• c: 23.781 ± 0.005 Å
• α: 90°
• β: 90.896 ± 0.004°
• γ: 90°
• Cell volume: 13852 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No