Information card for entry 4101495

Structure parameters

• Common name: tpy-xy-TPH2(NO2)+
• Formula: C49 H38.5 B F4 N6.5 O2
• Calculated formula: C49 H38.5 B F4 N6.5 O2
• SMILES: O=N(=O)c1ccc(c2cc([n+](c(c2)c2ccccc2)c2c(cc(c3cc(nc(c3)c3ncccc3)c3ncccc3)cc2C)C)c2ccccc2)cc1.CC#N.N#CC.[B](F)(F)(F)[F-]
• Title of publication: Conformationally gated photoinduced processes within photosensitizer-acceptor dyads based on osmium(II) complexes with triarylpyridinio-functionalized terpyridyl ligands: insights from experimental study.
• Authors of publication: Lainé, Philippe P; Bedioui, Fethi; Loiseau, Frédérique; Chiorboli, Claudio; Campagna, Sebastiano
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 23
• Pages of publication: 7510 - 7521
• a: 10.2735 ± 0.0006 Å
• b: 14.111 ± 0.002 Å
• c: 15.4467 ± 0.0015 Å
• α: 102.224 ± 0.008°
• β: 105.077 ± 0.006°
• γ: 94.414 ± 0.007°
• Cell volume: 2092.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1166
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1806
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No