Information card for entry 1545794

Structure parameters

• Formula: C68 H78 N2 O2 S4
• Calculated formula: C68 H78 N2 O2 S4
• Title of publication: Effect of Cross-Conjugation on Derivatives of Benzoisoindigo, an Isoindigo Analogue with an Extended π-System
• Authors of publication: Ganguly, Anindya; Zhu, Jianfeng; Kelly, Timothy L.
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 17
• Pages of publication: 9110
• a: 6.024 ± 0.0002 Å
• b: 12.4238 ± 0.0004 Å
• c: 20.231 ± 0.0006 Å
• α: 78.658 ± 0.002°
• β: 86.669 ± 0.002°
• γ: 78.084 ± 0.002°
• Cell volume: 1452.31 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.118
• Residual factor for significantly intense reflections: 0.0956
• Weighted residual factors for significantly intense reflections: 0.2719
• Weighted residual factors for all reflections included in the refinement: 0.2978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No