Information card for entry 7123927

Structure parameters

• Formula: C64 H51.34 Cl0.93 N2.34 S2
• Calculated formula: C63.9996 H51.3459 Cl0.921 N2.3463 S2
• Title of publication: Synthesis and electronic properties of π-expanded carbazole-based porphyrins
• Authors of publication: Maeda, Chihiro; Tanaka, Yumi; Shirakawa, Takuma; Ema, Tadashi
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 8.527 ± 0.002 Å
• b: 18.127 ± 0.004 Å
• c: 18.859 ± 0.002 Å
• α: 62.96 ± 0.02°
• β: 78.65 ± 0.03°
• γ: 81.27 ± 0.03°
• Cell volume: 2539.1 ± 1 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for significantly intense reflections: 0.1655
• Weighted residual factors for all reflections included in the refinement: 0.1892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No