Information card for entry 7107595

Structure parameters

• Formula: C49 H30 N4 O
• Calculated formula: C49 H30 N4 O
• SMILES: [nH]1c2=C(c3nc(=C(c4[nH]c(cc4)C(=c4nc(cc4)c4c1c(c2)c(=O)c1cccc2cccc4c12)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: 14.166 ± 0.003 Å
• b: 13.222 ± 0.003 Å
• c: 19.062 ± 0.004 Å
• α: 90°
• β: 98.98 ± 0.03°
• γ: 90°
• Cell volume: 3526.6 ± 1.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0849
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1555
• Weighted residual factors for all reflections included in the refinement: 0.168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No