Information card for entry 7062460

Structure parameters

• Formula: C60 H36 Cu N4
• Calculated formula: C60 H36 Cu N4
• SMILES: [Cu]123n4c5=C(c6[n]3c(=C(c3n2c(C(=c2[n]1c(C(=c4cc5)c1ccccc1)c(c2C#Cc1ccccc1)C#Cc1ccccc1)c1ccccc1)cc3)c1ccccc1)cc6)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: 11.6718 ± 0.0005 Å
• b: 13.6174 ± 0.0007 Å
• c: 15.3876 ± 0.0007 Å
• α: 66.911 ± 0.001°
• β: 82.288 ± 0.001°
• γ: 67.669 ± 0.001°
• Cell volume: 2080.75 ± 0.17 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No