Information card for entry 7054011

Structure parameters

• Formula: C84 H90 N20 O16 Zn2
• Calculated formula: C84 H90 N20 O16 Zn2
• SMILES: c12=C(N(=O)=O)c3n4[Zn]56([n]1c(c(c2CC)CC)C(=c1n5c(=C(N(=O)=O)c2[n]6c(=C(N(=O)=O)c4c(c3CC)CC)c(c2CC)CC)c(CC)c1CC)N(=O)=O)[n]1cccc(/C=N/N=C/c2ccc[n](c2)[Zn]234[n]5c6=C(N(=O)=O)c7n4c(C(=c4[n]3c(C(=c3c(c(c(=C(c5c(c6CC)CC)N(=O)=O)n23)CC)CC)N(=O)=O)c(c4CC)CC)N(=O)=O)c(c7CC)CC)c1
• Title of publication: Self-assembly of cobalt(ii) and zinc(ii) tetranitrooctaethylporphyrin via bidentate axial ligands: synthesis, structure, surface morphology and effect of axial coordination
• Authors of publication: Dey, Soumyajit; Ikbal, Sk Asif; Rath, Sankar Prasad
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 4
• Pages of publication: 1458
• a: 12.924 ± 0.003 Å
• b: 13.663 ± 0.003 Å
• c: 13.678 ± 0.003 Å
• α: 69.774 ± 0.004°
• β: 66.261 ± 0.004°
• γ: 85.852 ± 0.004°
• Cell volume: 2068.3 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0799
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No