Information card for entry 2241466

Structure parameters

• Chemical name: 5-<i>tert</i>-Butyl-10,15,20-triphenylporphyrin
• Formula: C42 H34 N4
• Calculated formula: C42 H34 N4
• SMILES: c12=C(c3nc(=C(c4ccc(C(=c5ccc(n5)C(=c(cc1)[nH]2)C(C)(C)C)c1ccccc1)[nH]4)c1ccccc1)cc3)c1ccccc1
• Title of publication: Crystal structure of 5-<i>tert</i>-butyl-10,15,20-triphenylporphyrin
• Authors of publication: Flanagan, Keith J.; Mothi, Ebrahim Mohamed; Kötzner, Lisa; Senge, Mathias O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 128 - 132
• a: 11.3373 ± 0.0004 Å
• b: 12.6936 ± 0.0005 Å
• c: 21.9616 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3160.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes