Information card for entry 1518548

Structure parameters

• Formula: C44.71 H22.16 Cl4 F14 N6 Na2 O7.22
• Calculated formula: C44.7095 H22.262 Cl4 F14 N6 Na2 O7.218
• SMILES: Clc1c(c2C(=O)N(C(=O)c3c(c(Cl)c4c5c(Cl)c(c6C(=O)N(C(=O)c7c(c(Cl)c(c1c4c23)c5c67)C#N)CC(F)(F)C(F)(F)C(F)(F)F)C#N)C#N)CC(F)(F)C(F)(F)C(F)(F)F)C#N.[Na+].[Na+].O.O=C(C)C.O=C(C)C.O=C(C)C.CCCCC
• Title of publication: An ambient stable core-substituted perylene bisimide dianion: isolation and single crystal structure analysis
• Authors of publication: Seifert, Sabine; Schmidt, David; Würthner, Frank
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 1663
• a: 14.6741 ± 0.0009 Å
• b: 15.8676 ± 0.001 Å
• c: 24.1918 ± 0.0015 Å
• α: 91.946 ± 0.002°
• β: 106.327 ± 0.002°
• γ: 115.228 ± 0.002°
• Cell volume: 4812.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No