Information card for entry 4322644

Structure parameters

• Chemical name: zinc(II)-tetra(4-cyanophenyl)porphyrin diethylbenzoate solvate
• Formula: C66 H44 N8 O4 Zn
• Calculated formula: C66 H44 N8 O4 Zn
• SMILES: [Zn]123([n]4c5C(=c6n3c(=C(c3[n]2c(=C(c2n1c(C(=c4cc5)c1ccc(cc1)C#N)cc2)c1ccc(cc1)C#N)cc3)c1ccc(cc1)C#N)cc6)c1ccc(cc1)C#N)[O]=C(OCC)c1ccccc1.O=C(OCC)c1ccccc1
• 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: 11.578 ± 0.002 Å
• b: 13.579 ± 0.002 Å
• c: 17.387 ± 0.005 Å
• α: 85.17 ± 0.02°
• β: 82.09 ± 0.02°
• γ: 87.79 ± 0.01°
• Cell volume: 2696.9 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections: 0.1558
• Weighted residual factors for significantly intense reflections: 0.1328
• Goodness-of-fit parameter for all reflections: 0.995
• Goodness-of-fit parameter for significantly intense reflections: 1.105
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No