Information card for entry 7219160

Structure parameters

• Formula: C32 H18 F4 N4 O4
• Calculated formula: C32 H18 F4 N4 O4
• SMILES: c12cccc3c2c2c(cccc2c(c1OC)OC)c(c3OC)OC.C1(=C(C(=C(C#N)C#N)C(=C(C1=C(C#N)C#N)F)F)F)F
• Title of publication: Charge transfer tuning by chemical substitution and uniaxial pressure in the organic complex tetramethoxypyrene-tetracyanoquinodimethane.
• Authors of publication: Rudloff, Milan; Ackermann, Kai; Huth, Michael; Jeschke, Harald O.; Tomic, Milan; Valentí, Roser; Wolfram, Benedikt; Bröring, Martin; Bolte, Michael; Chercka, Dennis; Baumgarten, Martin; Müllen, Klaus
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 4118 - 4126
• a: 6.8078 ± 0.0013 Å
• b: 10.6592 ± 0.0018 Å
• c: 10.84 ± 0.002 Å
• α: 61.373 ± 0.013°
• β: 71.958 ± 0.014°
• γ: 84.063 ± 0.014°
• Cell volume: 655.6 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0933
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No