Information card for entry 1508262

Structure parameters

• Common name: B_PP
• Chemical name: py-DPH2PH2(BF4)(H2O)
• Formula: C37 H32 B F4 N2 O1.5
• Calculated formula: C37 H32 B F4 N2 O1.5
• 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: 14.651 ± 0.003 Å
• b: 15.895 ± 0.003 Å
• c: 27.762 ± 0.006 Å
• α: 90°
• β: 101.73 ± 0.03°
• γ: 90°
• Cell volume: 6330 ± 2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1772
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.523
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No