Information card for entry 4025915

Structure parameters

• Formula: C46 H31 F3 N4 O3 S
• Calculated formula: C46 H31 F3 N4 O3 S
• SMILES: c12nc3cc1c(c1ccc(=C(c4ccc(=C(c5ccc(C=3c3ccccc3)n5C)c3ccccc3)[nH+]4)c3ccccc3)N21)c1ccccc1.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Synthesis and Photophysical Properties of N-Fused Tetraphenylporphyrin Derivatives: Near-Infrared Organic Dye of [18]Annulenic Compounds
• Authors of publication: Shinya Ikeda; Motoki Toganoh; Shanmugam Easwaramoorthi; Jong Min Lim; Dongho Kim; Hiroyuki Furuta
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 8637 - 8649
• a: 10.1624 ± 0.001 Å
• b: 14.6757 ± 0.0015 Å
• c: 15.1354 ± 0.0015 Å
• α: 83.821 ± 0.002°
• β: 76.625 ± 0.002°
• γ: 70.557 ± 0.002°
• Cell volume: 2069.7 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1692
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2065
• Weighted residual factors for all reflections included in the refinement: 0.2372
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No