Information card for entry 4322640

Structure parameters

• Chemical name: zinc(II)-tetra(4-cyanophenyl)porphyrin dinitrophenyl solvate
• Formula: C60 H34 N10 O4 Zn
• Calculated formula: C60 H34 N10 O4 Zn
• SMILES: c12=C(c3[n]4[Zn]56n2c(=C(c2[n]6c(=C(c6ccc(C(=c4cc3)c3ccc(cc3)C#N)n56)c3ccc(cc3)C#N)cc2)c2ccc(cc2)C#N)cc1)c1ccc(cc1)C#N.c1(ccccc1)N(=O)=O.c1(ccccc1)N(=O)=O
• Title of publication: Supramolecular Multiporphyrin Architecture. Coordination Polymers and Open Networks in Crystals of Tetrakis(4-cyanophenyl)- and Tetrakis(4-nitrophenyl)metalloporphyrin
• Authors of publication: R. Krishna Kumar; S. Balasubramanian; Israel Goldberg
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 541 - 552
• a: 12.953 ± 0.003 Å
• b: 9.061 ± 0.002 Å
• c: 21.131 ± 0.006 Å
• α: 90°
• β: 102.69 ± 0.02°
• γ: 90°
• Cell volume: 2419.5 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0607
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for all reflections: 0.1146
• Weighted residual factors for significantly intense reflections: 0.1056
• Goodness-of-fit parameter for all reflections: 1.033
• Goodness-of-fit parameter for significantly intense reflections: 1.091
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No