Information card for entry 1508263

Structure parameters

• Common name: F_Q_XT
• Chemical name: MedBQNTH2 2(PF6)
• Formula: C38 H30 F12 N2 P2
• Calculated formula: C38 H30 F12.002 N2 P2
• SMILES: [n+]1(cc2c3ccccc3c3cc(cc4c5ccccc5c(c1)c2[n+]34)c1cc(c(c(c1)C)c1c(cccc1)C)C)C.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Tictoid expanded pyridiniums: assessing structural, electrochemical, electronic, and photophysical features.
• Authors of publication: Fortage, Jérôme; Tuyèras, Fabien; Peltier, Cyril; Dupeyre, Grégory; Calboréan, Adrian; Bedioui, Fethi; Ochsenbein, Philippe; Puntoriero, Fausto; Campagna, Sebastiano; Ciofini, Ilaria; Lainé, Philippe P
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2012
• Journal volume: 116
• Journal issue: 30
• Pages of publication: 7880 - 7891
• a: 7.925 ± 0.0016 Å
• b: 16.055 ± 0.003 Å
• c: 17.098 ± 0.003 Å
• α: 114.32 ± 0.03°
• β: 100.04 ± 0.03°
• γ: 96.16 ± 0.03°
• Cell volume: 1912.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1512
• Residual factor for significantly intense reflections: 0.0925
• Weighted residual factors for significantly intense reflections: 0.2342
• Weighted residual factors for all reflections included in the refinement: 0.2593
• Goodness-of-fit parameter for all reflections included in the refinement: 1.487
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No