Information card for entry 1554511

Structure parameters

• Formula: C66 H66 Br N2 O4 P2
• Calculated formula: C66 H66 Br0.990667 N2 O4 P2
• Title of publication: Anion‒π and anion‒π-radical interactions in bis(triphenylphosphonium)-naphthalene diimide salts
• Authors of publication: Ng, Chee Koon; Tam, Teck Lip Dexter; Wei, Fengxia; Lu, Xuefeng; Wu, Jishan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 110
• a: 24.7543 ± 0.0007 Å
• b: 24.7543 ± 0.0007 Å
• c: 30.0212 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 15931.6 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1455
• Residual factor for significantly intense reflections: 0.1345
• Weighted residual factors for significantly intense reflections: 0.3998
• Weighted residual factors for all reflections included in the refinement: 0.4175
• Goodness-of-fit parameter for all reflections included in the refinement: 2.005
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No