Information card for entry 1554508

Structure parameters

• Formula: C66 H66 Cl N2 O7.33 P2
• Calculated formula: C66 H66 Cl1.00013 N2 O7.33333 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: 24.8062 ± 0.0009 Å
• b: 24.8062 ± 0.0009 Å
• c: 30.0418 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16009.5 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1453
• Residual factor for significantly intense reflections: 0.1377
• Weighted residual factors for significantly intense reflections: 0.4022
• Weighted residual factors for all reflections included in the refinement: 0.4169
• Goodness-of-fit parameter for all reflections included in the refinement: 2.015
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No