Information card for entry 1554697

Structure parameters

• Formula: C63.5 H60 N6 O14.5
• Calculated formula: C63.5 H60 N6 O14.5
• SMILES: c12ncc(=C(c3ccc(C(=c4ccc(C(=c5ccc(=C1c1cc(c(c(c1)OC)OC)OC)[nH]5)c1cc(OC)c(c(c1)OC)OC)n4)c1cc(c(OC)c(OC)c1)OC)[nH]3)c1cc(OC)c(c(c1)OC)OC)c2/N=N/c1c(C(=O)O)cccc1.CO
• 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: 36.594 ± 0.002 Å
• b: 7.353 ± 0.003 Å
• c: 28.802 ± 0.003 Å
• α: 90°
• β: 123.87 ± 0.03°
• γ: 90°
• Cell volume: 6435 ± 4 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0634
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No