Information card for entry 2216730

Structure parameters

• Common name: Porphyrin
• Chemical name: 2,3,12,13-Tetramethyl-5,10,15,20-tetraphenylporphyrin
• Formula: C48 H38 N4
• Calculated formula: C48 H38 N4
• SMILES: c1(c(c2=C(c3ccccc3)c3nc(=C(c4c(c(c(C(=c5ccc(n5)C(=c1[nH]2)c1ccccc1)c1ccccc1)[nH]4)C)C)c1ccccc1)cc3)C)C
• Title of publication: 2,3,12,13-Tetramethyl-5,10,15,20-tetraphenylporphyrin
• Authors of publication: P. Bhyrappa; K. Karunanithi; B. Varghese
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4755 - o4755
• a: 13.5507 ± 0.0003 Å
• b: 6.7094 ± 0.0001 Å
• c: 19.4638 ± 0.0004 Å
• α: 90°
• β: 102.463 ± 0.001°
• γ: 90°
• Cell volume: 1727.89 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1256
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes