Information card for entry 7107594

Structure parameters

• Common name: bisporphyrin
• Formula: C94.5 H63 Cl3 N8 O
• Calculated formula: C93 H60 N8 O
• SMILES: N1=C2C3C(C1=C(c1[nH]c(cc1)C(=c1nc(cc1)C(=c1[nH]c(=C2c2cccc4cccc(c24)C3=O)cc1)c1ccccc1)c1ccccc1)c1ccccc1)c1c2=C(c3nc(=C(c4[nH]c(cc4)C(=c4nc(cc4)C(=c([nH]2)c1)c1ccccc1)c1ccccc1)c1ccccc1)cc3)c1ccccc1
• Title of publication: Facile one-pot synthesis of unprecedented B,B'-linked porphyrin-chlorin heterodimers
• Authors of publication: Xiaoxu Kai; Jiaxun Jiang; Chuanjiang Hu
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4302
• a: 13.992 ± 0.003 Å
• b: 14.142 ± 0.003 Å
• c: 38.237 ± 0.008 Å
• α: 90.46 ± 0.03°
• β: 95.22 ± 0.03°
• γ: 96.13 ± 0.03°
• Cell volume: 7490 ± 3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1331
• Residual factor for significantly intense reflections: 0.0875
• Weighted residual factors for significantly intense reflections: 0.2013
• Weighted residual factors for all reflections included in the refinement: 0.2267
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No