Information card for entry 7203304

Structure parameters

• Formula: C80 H72 Cu N8 O20 S4
• Calculated formula: C80 H72 Cu N8 O20 S4
• SMILES: c12=C(c3ccc4n3[Cu]35[n]2c(cc1)C(=c1ccc(=C(c2ccc(=C4c4ccc(cc4)C(=O)O)[n]32)c2ccc(cc2)C(=O)O)n51)c1ccc(cc1)C(=O)O)c1ccc(cc1)C(=O)O.CS(C)=O.CS(C)=O.c1ccccc1N(=O)=O.c1ccccc1N(=O)=O.CS(C)=O.CS(C)=O.c1ccccc1N(=O)=O.c1ccccc1N(=O)=O
• Title of publication: Porphyrin network solids: examples of supramolecular isomerism, noncentrosymmetric architectures and competing solvation
• Authors of publication: George, Sumod; Lipstman, Sophia; Muniappan, Sankar; Goldberg, Israel
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 5
• Pages of publication: 417
• a: 8.5521 ± 0.0002 Å
• b: 11.4432 ± 0.0006 Å
• c: 19.4875 ± 0.0008 Å
• α: 87.8501 ± 0.0018°
• β: 88.857 ± 0.003°
• γ: 82.044 ± 0.003°
• Cell volume: 1887.22 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1141
• Weighted residual factors for all reflections included in the refinement: 0.1364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No