Information card for entry 2229710

Structure parameters

• Chemical name: Poly[bis(μ~2~-3-carboxybenzoato)bis(dipyrido[3,2-<i>a</i>;2',3'- <i>c</i>]phenazine)bis(μ~3~-isophthalato)tricopper(II)]
• Formula: C68 H38 Cu3 N8 O16
• Calculated formula: C68 H38 Cu3 N8 O16
• SMILES: [Cu]12([O]=C3c4cccc(c4)C(=O)O[Cu]45([n]6cccc7c8c(c9ccc[n]4c9c67)nc4c(cccc4)n8)[O]=C(c4cccc(c4)C(=O)O[Cu]4([n]6cccc7c8c(c9ccc[n]4c9c67)nc4c(cccc4)n8)(O3)[O]=C(c3cccc(c3)C(=O)O)O1)O[Cu]1([O]=C(c3cccc(c3)C(=O)O)O5)[O]=C(c3cccc(c3)C(=O)[O-])O[Cu]3([n]4cccc5c6c(c7ccc[n]3c7c45)nc3c(cccc3)n6)[O]=C(c3cccc(c3)C(=O)O)O1)[O]=C(c1cccc(c1)C(=O)[O-])O[Cu]1([n]3cccc4c5c(c6ccc[n]1c6c34)nc1c(cccc1)n5)[O]=C(c1cccc(c1)C(=O)O)O2
• Title of publication: Poly[bis(μ~2~-3-carboxybenzoato)bis(dipyrido[3,2-<i>a</i>;2',3'-<i>c</i>]phenazine)bis(μ~3~-isophthalato)tricopper(II)]
• Authors of publication: Wang, Xiao-Fang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 4
• Pages of publication: m447
• a: 10.6453 ± 0.0012 Å
• b: 11.6437 ± 0.0013 Å
• c: 12.3213 ± 0.0014 Å
• α: 103.186 ± 0.001°
• β: 93.712 ± 0.002°
• γ: 95.46 ± 0.002°
• Cell volume: 1474.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes