Information card for entry 8000235

Structure parameters

• Common name: B2 perylene diimide
• Chemical name: 2,9-di(pentan-3-yl)anthra[2,1,9-def:6,5,10-d'e'f']diisoquinoline- 1,3,8,10(2H,9H)-tetraone
• Formula: C34 H29.5 N2 O4
• Calculated formula: C34 H29.5 N2 O4
• Title of publication: Enhanced Davydov Splitting in Crystals of a Perylene Diimide Derivative.
• Authors of publication: Austin, Ashli; Hestand, Nicholas J.; McKendry, Ian G.; Zhong, Chuwei; Zhu, Xuanyu; Zdilla, Michael J.; Spano, Frank C.; Szarko, Jodi M.
• Journal of publication: The journal of physical chemistry letters
• Year of publication: 2017
• Pages of publication: 1118 - 1123
• a: 33.897 ± 0.006 Å
• b: 7.329 ± 0.001 Å
• c: 21.104 ± 0.004 Å
• α: 90°
• β: 100.329 ± 0.004°
• γ: 90°
• Cell volume: 5157.9 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 K
• Number of distinct elements: 4
• 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: 0.0833
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1248
• Weighted residual factors for all reflections included in the refinement: 0.1524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No