Information card for entry 4341727

Structure parameters

• Common name: H2TPP(NO2)Th2
• Chemical name: 2-Nitro-12,13-bis(2-thienyl)-5,10,15,20-tetraphenylporphyrin
• Formula: C53 H39 N5 O4 S2
• Calculated formula: C53 H39 N5 O4 S2
• SMILES: s1c(c2c3[nH]c(c2c2sccc2)C(=C2N=C(C(=c4[nH]c(=C(C5=NC(=C3c3ccccc3)C=C5)c3ccccc3)cc4N(=O)=O)c3ccccc3)C=C2)c2ccccc2)ccc1.CO.O
• Title of publication: Synthesis, Spectral, and Electrochemical Studies of Electronically Tunable β-Substituted Porphyrins with Mixed Substituent Pattern.
• Authors of publication: Kumar, Ravi; Sankar, Muniappan
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141120083817000
• a: 13.948 ± 0.005 Å
• b: 14.27 ± 0.005 Å
• c: 14.559 ± 0.005 Å
• α: 118.629 ± 0.005°
• β: 94.368 ± 0.005°
• γ: 112.334 ± 0.005°
• Cell volume: 2230.5 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.2404
• Residual factor for significantly intense reflections: 0.1045
• Weighted residual factors for significantly intense reflections: 0.3074
• Weighted residual factors for all reflections included in the refinement: 0.389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No