Information card for entry 7062461

Structure parameters

• Formula: C46 H34 N4
• Calculated formula: C46 H34 N4
• SMILES: n1c2ccc1=C(c1[nH]c(C(=c3nc(C(=c4[nH]c(=C2c2ccccc2)c(c4C)C)c2ccccc2)cc3)c2ccccc2)cc1)c1ccccc1
• Title of publication: Regioselective 2,3-disubstituted porphyrins: synthesis, spectral, structural and electrochemical properties
• Authors of publication: Arif, Waseem; Kumar, Ravi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 22
• Pages of publication: 10541 - 10551
• a: 13.9752 ± 0.0018 Å
• b: 18.392 ± 0.003 Å
• c: 14.596 ± 0.002 Å
• α: 90°
• β: 116.631 ± 0.004°
• γ: 90°
• Cell volume: 3353.6 ± 0.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 3
• 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: 0.0744
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No