Information card for entry 1503431

Structure parameters

• Formula: C136 H94 F36 N8 O7 Zn2
• Calculated formula: C136 H94 F36 N8 O7 Zn2
• SMILES: [Zn]123([n]4c5ccc4=C(c4n3c(C(=c3[n]2c(C(=c2n1c(=C5c1cc(cc(c1)C(F)(F)F)C(F)(F)F)cc2)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)cc3)c1cc(cc2C(c3cc(cc(C(=O)O)c3Oc12)C(C)(C)C)(C)C)C(C)(C)C)cc4)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[OH2][Zn]123[n]4c5ccc4=C(c4n3c(C(=c3[n]2c(C(=c2n1c(=C5c1cc(cc(c1)C(F)(F)F)C(F)(F)F)cc2)c1cc(cc2C(c5cc(cc(C(=O)O)c5Oc12)C(C)(C)C)(C)C)C(C)(C)C)cc3)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)cc4)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Title of publication: Efficient synthesis of hangman porphyrins.
• Authors of publication: Dogutan, Dilek K.; Bediako, D. Kwabena; Teets, Thomas S.; Schwalbe, Matthias; Nocera, Daniel G.
• Journal of publication: Organic letters
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 1036 - 1039
• a: 13.8469 ± 0.0012 Å
• b: 20.6199 ± 0.0016 Å
• c: 28.1033 ± 0.0017 Å
• α: 86.439 ± 0.007°
• β: 77.642 ± 0.007°
• γ: 81.864 ± 0.008°
• Cell volume: 7755.1 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1538
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No