Information card for entry 1554698

Structure parameters

• Formula: C79 H72 N6 O6
• Calculated formula: C79 H72 N6 O6
• SMILES: c12=C(c3ccc([nH]3)C(c3ccc(C)cc3)=c3nc(C(c4ccc(C)cc4)=c4[nH]c(=C(c(c(Nc5cc(OC)c(OC)c(OC)c5)n1)c2N=C1C=C(OC)C(=O)C(=C1)OC)c1ccc(C)cc1)cc4)cc3)c1ccc(cc1)C.c1ccc(C)cc1.c1ccc(C)cc1
• Title of publication: Reactions of 2-aza-21-carbaporphyrin with aniline derivatives
• Authors of publication: Ren, Demin; Liu, Bin; Li, Xiaofang; Koniarz, Sebastian; Pawlicki, Miłosz; Chmielewski, Piotr J.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 7
• Pages of publication: 908
• a: 33.74 ± 0.002 Å
• b: 12.9479 ± 0.0008 Å
• c: 14.8229 ± 0.0008 Å
• α: 90°
• β: 100.325 ± 0.006°
• γ: 90°
• Cell volume: 6370.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.1186
• Residual factor for significantly intense reflections: 0.0678
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 0.867
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No