Information card for entry 4504094

Structure parameters

• Chemical name: Zn-5,15-di(4-methylphenyl)-10,20-di(4-nitrophenyl)porphyrin
• Formula: C46 H30 N6 O4 Zn
• Calculated formula: C46 H30 N6 O4 Zn
• SMILES: C1(=c2ccc3=C(c4ccc5=C(c6ccc7C(=c8ccc1[n]8[Zn](n67)([n]45)n23)c1ccc(N(=O)=O)cc1)c1ccc(cc1)C)c1ccc(N(=O)=O)cc1)c1ccc(cc1)C
• Title of publication: Layered Porphyrin Coordination Polymers Based on Zinc···Nitro Recognition: Reversible Intercalation of Nitrobenzene
• Authors of publication: Adilov, Salimgerey; Thalladi, Venkat R.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 3
• Pages of publication: 481
• a: 10.1936 ± 0.0015 Å
• b: 9.0611 ± 0.0013 Å
• c: 20.667 ± 0.003 Å
• α: 90°
• β: 102.475 ± 0.003°
• γ: 90°
• Cell volume: 1863.8 ± 0.5 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.075
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.2015
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No