Information card for entry 7123406

Structure parameters

• Formula: C28 H32 Cl0.5 Mn0.5 N4 S4
• Calculated formula: C28 H32 Cl0.5 Mn0.5 N4 S4
• Title of publication: Facile tuning of strong near-IR absorption wavelengths in manganese(iii) phthalocyanines via axial ligand exchange
• Authors of publication: McKearney, Declan; Zhou, Wen; Zellman, Carson; Williams, Vance E.; Leznoff, Daniel B.
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 12.1142 ± 0.0005 Å
• b: 15.6404 ± 0.0006 Å
• c: 16.6869 ± 0.0006 Å
• α: 74.248 ± 0.003°
• β: 81.437 ± 0.003°
• γ: 71.617 ± 0.003°
• Cell volume: 2880.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0762
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No