Information card for entry 2238295

Structure parameters

• Chemical name: 5,15-Bis(4-pentyloxyphenyl)porphyrin
• Formula: C42 H42 N4 O2
• Calculated formula: C42 H42 N4 O2
• SMILES: c12=Cc3nc(=C(c4ccc(C=c5ccc(n5)C(=c(cc1)[nH]2)c1ccc(OCCCCC)cc1)[nH]4)c1ccc(OCCCCC)cc1)cc3
• Title of publication: 5,15-Bis(4-pentyloxyphenyl)porphyrin
• Authors of publication: Senge, Mathias O.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 7
• Pages of publication: o1048
• a: 9.5222 ± 0.0006 Å
• b: 9.5799 ± 0.0006 Å
• c: 10.2195 ± 0.0006 Å
• α: 67.777 ± 0.001°
• β: 88.063 ± 0.001°
• γ: 72.464 ± 0.001°
• Cell volume: 819.49 ± 0.09 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 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: 0.0766
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.1088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes