Information card for entry 2013867

Structure parameters

• Chemical name: Tetra-μ-benzoato-κ^2^O,O'-bis{1-[(3,4-dimethoxyphenyl)methyl]-6,7- dimethoxyisoquinoline-κN)zinc(II)}
• Formula: C68 H62 N2 O16 Zn2
• Calculated formula: C68 H62 N2 O16 Zn2
• SMILES: O(C)c1cc2c(Cc3ccc(OC)c(c3)OC)[n]([Zn]345[O]=C(c6ccccc6)O[Zn]([n]6ccc7cc(OC)c(OC)cc7c6Cc6ccc(OC)c(OC)c6)([O]=C(c6ccccc6)O4)(OC(c4ccccc4)=[O]3)[O]=C(c3ccccc3)O5)ccc2cc1OC
• Title of publication: Tetra-μ-benzoato-κ^8^<i>O</i>:<i>O</i>'-bis({1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-κ<i>N</i>}zinc(II)): the first crystal structure with papaverine as a ligand
• Authors of publication: Zeleňák, Vladimír; Sabo, Michal; Massa, Werner; Černák, Juraj
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 2
• Pages of publication: m85 - m87
• a: 14.178 ± 0.0009 Å
• b: 14.4118 ± 0.0006 Å
• c: 15.5442 ± 0.0011 Å
• α: 90°
• β: 101.799 ± 0.008°
• γ: 90°
• Cell volume: 3109 ± 0.3 ų
• Cell temperature: 193 ± 1 K
• Ambient diffraction temperature: 193 ± 1 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: 0.068
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 0.905
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes