Information card for entry 2210640

Structure parameters

• Chemical name: Poly[[(2-phenyl-1H-1,3,7,8,-tetraazacyclopenta[l]phenanthrene)zinc(II)]- μ~3~-1,3-benzenedicarboxylato]
• Formula: C27 H16 N4 O4 Zn
• Calculated formula: C27 H16 N4 O4 Zn
• SMILES: [Zn]123([n]4c5c6c(ccc[n]16)c1c(c5ccc4)nc(c4ccccc4)[nH]1)OC(=O)c1cccc(c1)C(=O)O[Zn]1([n]4c5c6c(ccc[n]16)c1c(c5ccc4)nc(c4ccccc4)[nH]1)OC(=O)c1cccc(c1)C(=[O]2)O[Zn]12([O]=C(c4cccc(C(=O)O[Zn]5([n]6c7c8c(ccc[n]58)c5c(c7ccc6)nc(c6ccccc6)[nH]5)OC(=O)c5cccc(C(=O)O2)c5)c4)O3)[n]2c3c4c(ccc[n]14)c1c(c3ccc2)nc(c2ccccc2)[nH]1
• Title of publication: Poly[[(2-phenyl-1<i>H</i>-1,3,7,8,-tetraazacyclopenta[<i>l</i>]phenanthrene)zinc(II)]-μ~3~-1,3-benzenedicarboxylato]
• Authors of publication: Xian-Feng Lin; Jun Sun; Zhi-Xin Yu; Xiao-Hong Zhao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2701 - m2703
• a: 16.846 ± 0.003 Å
• b: 15.932 ± 0.003 Å
• c: 17.398 ± 0.004 Å
• α: 90°
• β: 108.38 ± 0.03°
• γ: 90°
• Cell volume: 4431.3 ± 1.7 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes