Information card for entry 7232926

Structure parameters

• Formula: C39 H22 Br2 N2 O6
• Calculated formula: C39 H22 Br2 N2 O6
• Title of publication: Unravelling substitution effects on charge transfer characteristics in cocrystals of pyrene based donors and 3,5-dinitrobenzoic acid
• Authors of publication: Mandal, Arkalekha; Rissanen, Kari; Mal, Prasenjit
• Journal of publication: CrystEngComm
• Year of publication: 2019
• Journal volume: 21
• Journal issue: 29
• Pages of publication: 4401
• a: 8.6941 ± 0.0002 Å
• b: 10.2148 ± 0.0003 Å
• c: 17.2379 ± 0.0004 Å
• α: 99.498 ± 0.002°
• β: 90.396 ± 0.002°
• γ: 97.114 ± 0.002°
• Cell volume: 1497.68 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.0726
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.1625
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No