Information card for entry 7102038

Structure parameters

• Common name: bis[(5,10-diphenyl-15-(4-(trans-2- carboxystyryl)phenyl)subporphyrinato)boron(III)]
• Formula: C86 H56 B2 Cl4 N6 O4
• Calculated formula: C86 H56 B2 Cl4 N6 O4
• SMILES: [B]123n4c5ccc4C(=c4ccc(n14)=C(c1[n]2c(cc1)=C5c1ccc(cc1)/C=C/c1ccccc1C(=O)O[B]12n4c5ccc4C(=c4ccc(n14)=C(c1[n]2c(cc1)=C5c1ccc(cc1)/C=C/c1c(cccc1)C(=O)O3)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: Complementary face-to-face dimer formation from meso-aryl subporphyrins bearing a 2-carboxyphenyl group.
• Authors of publication: Inokuma, Yasuhide; Osuka, Atsuhiro
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 28
• Pages of publication: 2938 - 2940
• a: 15.823 ± 0.003 Å
• b: 12.328 ± 0.004 Å
• c: 18.763 ± 0.004 Å
• α: 90°
• β: 112.961 ± 0.007°
• γ: 90°
• Cell volume: 3370 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1773
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No