Information card for entry 7054012

Structure parameters

• Formula: C99.6 H121.2 N20 O16 Zn2
• Calculated formula: C84 H90 N20 O16 Zn2
• SMILES: c12C(=c3c(c(c4=C(N(=O)=O)c5[n]6c(=C(N(=O)=O)c7n8[Zn]6(n34)([n]3ccc(cc3)/C=N/N=C/c3cc[n](cc3)[Zn]346n9c%10=C(N(=O)=O)c%11[n]6c(=C(N(=O)=O)c6n4c(C(=c4c(c(c(C(=c9c(c%10CC)CC)N(=O)=O)[n]34)CC)CC)N(=O)=O)c(c6CC)CC)c(c%11CC)CC)[n]2c(=C(N(=O)=O)c8c(c7CC)CC)c(c1CC)CC)c(c5CC)CC)CC)CC)N(=O)=O
• 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: 13.9272 ± 0.0019 Å
• b: 37.718 ± 0.005 Å
• c: 11.317 ± 0.0015 Å
• α: 90°
• β: 110.296 ± 0.002°
• γ: 90°
• Cell volume: 5575.8 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0794
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1334
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No