Information card for entry 4038453

Structure parameters

• Formula: C49 H43 N3 O S
• Calculated formula: C49 H43 N3 O S
• SMILES: c12ccc(c3cccc(c3)c3ccc(=C(c4c(cc(cc4C)C)C)c4ccc(C(c5c(cc(cc5C)C)C)=c5ccc(c6cccc1c6)n5)s4)n3)[nH]2.CO
• Title of publication: Synthesis, Structure and Optical Properties of Di-m-benzihexaphyrins (1.1.0.0.0.0) and Di-m-benziheptaphyrins (1.0.1.0.0.0.0): Blackening of m-Phenylene Linked Dicarbaporphyrinoids by Simple p-Expansion.
• Authors of publication: Sulfikarali, Thondikkal; Ajay, Jayaprakash; Suresh, Cherumuttathu H.; Bijina, Padinjare Veetil; Gokulnath, Sabapathi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 13.926 ± 0.003 Å
• b: 14.889 ± 0.003 Å
• c: 18.825 ± 0.003 Å
• α: 90°
• β: 95.369 ± 0.006°
• γ: 90°
• Cell volume: 3886.1 ± 1.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1641
• Residual factor for significantly intense reflections: 0.0765
• Weighted residual factors for significantly intense reflections: 0.1589
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No