Information card for entry 7213413

Structure parameters

• Chemical name: 5-isopropyl-10,20-diphenylporphyrin
• Formula: C35 H28 N4
• Calculated formula: C35 H28 N4
• SMILES: [nH]1c2=C(c3nc(=Cc4[nH]c(C(=c5nc(C(=c1cc2)C(C)C)cc5)c1ccccc1)cc4)cc3)c1ccccc1
• Title of publication: Regioselective reaction of 5,15-disubstituted porphyrins with organolithium reagents—synthetic access to 5,10,15-trisubstituted porphyrins and directly meso-meso-linked bisporphyrins
• Authors of publication: Senge, Mathias O.; Feng, Xiangdong
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 21
• Pages of publication: 3615
• a: 12.157 ± 0.005 Å
• b: 18.255 ± 0.01 Å
• c: 13.045 ± 0.006 Å
• α: 90°
• β: 116.75 ± 0.03°
• γ: 90°
• Cell volume: 2585 ± 2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0514
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No