Information card for entry 4038452

Structure parameters

• Formula: C53 H42 Cl3 N3 S2
• Calculated formula: C53 H42 Cl3 N3 S2
• 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: 18.677 ± 0.003 Å
• b: 12.7097 ± 0.0016 Å
• c: 20.926 ± 0.003 Å
• α: 90°
• β: 110.411 ± 0.004°
• γ: 90°
• Cell volume: 4655.5 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.1441
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2006
• Weighted residual factors for all reflections included in the refinement: 0.2587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No