Information card for entry 4027134

Structure parameters

• Formula: C66 H68 N14 O5
• Calculated formula: C66 H68 N14 O5
• SMILES: o1c2c(cc(C(c3c(n(nc3)c3ccccc3)N)c3c(n(nc3)c3ccccc3)N)c1=O)ccc(N(CC)CC)c2.o1c2c(cc(C(c3cnn(c3N)c3ccccc3)c3c(n(nc3)c3ccccc3)N)c1=O)ccc(N(CC)CC)c2.OCC
• Title of publication: Synthesis and Properties of Fluorescence Dyes: Tetracyclic Pyrazolo[3,4-b]Pyridine-Based Coumarin Chromophores with Intramolecular Charge Transfer Character
• Authors of publication: Jianhong Chen; Weimin Liu; Jingjin Ma; Haitao Xu; Jiasheng Wu; Xianglin Tang; Zhiyuan Fan; Pengfei Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 3475 - 3482
• a: 21.102 ± 0.005 Å
• b: 12.56 ± 0.003 Å
• c: 22.259 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5900 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1543
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No