Information card for entry 2016873

Structure parameters

• Chemical name: μ-4,4'-ethylenedicarboxylato-bis[acetatoaqua(dipyrido[3,2-a:2',3'- c]phenazine)zinc(II)] dihydrate
• Formula: C56 H44 N8 O12 Zn2
• Calculated formula: C56 H44 N8 O12 Zn2
• SMILES: c1ccc2c3[n]1[Zn]1([OH2])([n]4c3c(ccc4)c3c2nc2ccccc2n3)(OC(=O)c2ccc(cc2)/C=C/c2ccc(C(=O)O[Zn]34([n]5cccc6c5c5c(ccc[n]35)c3nc5c(nc63)cccc5)([O]=C(O4)C)[OH2])cc2)[O]=C(O1)C.O.O
• Title of publication: Influence of nitrogen-containing chelating ligands on the structures of zinc(II) 4,4'-ethylenedibenzoates
• Authors of publication: Wang, Xiu-Yan; Wang, Jia-Jun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: m401 - m404
• a: 13.1521 ± 0.0012 Å
• b: 11.9082 ± 0.0011 Å
• c: 15.9668 ± 0.0015 Å
• α: 90°
• β: 98.391 ± 0.002°
• γ: 90°
• Cell volume: 2473.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes