Information card for entry 7226611

Structure parameters

• Chemical name: 1,4,7,10,13-Pentaoxa-16,19-dithiacycloheneicos-17-ene-17,18-dicarbonitrile
• Formula: C16 H24 N2 O5 S2
• Calculated formula: C16 H24 N2 O5 S2
• SMILES: S1C(=C(SCCOCCOCCOCCOCCOCC1)C#N)C#N
• Title of publication: Simple Biphenyl or Carbazole Derivatives with Four Di(anisyl)amino Substituents as Efficient Hole-Transporting Materials for Perovskite Solar Cells
• Authors of publication: Shao, Jiang-Yang; Li, Dongmei; Tang, Kun; Zhong, Yu-Wu; Meng, Qingbo
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.935 ± 0.001 Å
• b: 19.752 ± 0.001 Å
• c: 8.362 ± 0.001 Å
• α: 90°
• β: 99.27 ± 0.01°
• γ: 90°
• Cell volume: 1945.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for all reflections: 0.112
• Weighted residual factors for significantly intense reflections: 0.1038
• Goodness-of-fit parameter for all reflections: 1.038
• Goodness-of-fit parameter for significantly intense reflections: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No